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/3d_siRNA_2-0ab35e67/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-0ab35e67/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/3d_siRNA_2-0ab35e67/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-0ab35e67/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/3d_siRNA_2-0ab35e67/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-0ab35e67/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/3d_siRNA_2-0ab35e67/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-0ab35e67/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/3d_siRNA_2-0ab35e67/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-0ab35e67/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/3d_siRNA_2-0ab35e67/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-0ab35e67/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/3d_siRNA_2-0ab35e67/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-0ab35e67/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/3d_siRNA_2-0ab35e67/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-0ab35e67/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/3d_siRNA_2-0ab35e67/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-0ab35e67/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/3d_siRNA_2-0ab35e67/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-0ab35e67/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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -239.984335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.984335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.984335 (E_RNA) where: Base-Base interactions energy: -144.180 where: short stacking energy: -55.823 Base-Backbone interact. energy: -0.226 local terms energy: -95.578669 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -16.073 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -132.735924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.735924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.735924 (E_RNA) where: Base-Base interactions energy: -43.926 where: short stacking energy: -39.354 Base-Backbone interact. energy: 1.195 local terms energy: -90.004401 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -303.275257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.275257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.275257 (E_RNA) where: Base-Base interactions energy: -192.811 where: short stacking energy: -82.914 Base-Backbone interact. energy: -0.164 local terms energy: -110.299894 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -10.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -153.250722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.250722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.250722 (E_RNA) where: Base-Base interactions energy: -69.896 where: short stacking energy: -44.359 Base-Backbone interact. energy: 1.398 local terms energy: -84.752781 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -264.994125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.994125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.994125 (E_RNA) where: Base-Base interactions energy: -153.029 where: short stacking energy: -70.563 Base-Backbone interact. energy: -0.521 local terms energy: -111.443434 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -255.749487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.749487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.749487 (E_RNA) where: Base-Base interactions energy: -142.010 where: short stacking energy: -70.082 Base-Backbone interact. energy: -0.304 local terms energy: -113.435514 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -327.214076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.214076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.214076 (E_RNA) where: Base-Base interactions energy: -210.105 where: short stacking energy: -87.221 Base-Backbone interact. energy: 0.083 local terms energy: -120.945530 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.754 (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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -157.204156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.204156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.204156 (E_RNA) where: Base-Base interactions energy: -62.894 where: short stacking energy: -49.169 Base-Backbone interact. energy: 0.468 local terms energy: -96.779588 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -139.910650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.910650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.910650 (E_RNA) where: Base-Base interactions energy: -51.509 where: short stacking energy: -35.738 Base-Backbone interact. energy: -0.817 local terms energy: -87.584698 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -9.524 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: 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -294.917468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.917468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.917468 (E_RNA) where: Base-Base interactions energy: -174.309 where: short stacking energy: -87.660 Base-Backbone interact. energy: -0.263 local terms energy: -120.345718 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -21.810 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: 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -266.103171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.103171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.103171 (E_RNA) where: Base-Base interactions energy: -136.450 where: short stacking energy: -82.762 Base-Backbone interact. energy: -0.244 local terms energy: -129.409236 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -21.306 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: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -353.442665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.442665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.442665 (E_RNA) where: Base-Base interactions energy: -226.927 where: short stacking energy: -109.353 Base-Backbone interact. energy: 0.339 local terms energy: -126.855225 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -27.053 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: 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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -252.494751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.494751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.494751 (E_RNA) where: Base-Base interactions energy: -150.551 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.868 local terms energy: -101.473999 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -143.487748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.487748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.487748 (E_RNA) where: Base-Base interactions energy: -47.757 where: short stacking energy: -37.261 Base-Backbone interact. energy: 1.317 local terms energy: -97.047672 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -0.361 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -151.915499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.915499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.915499 (E_RNA) where: Base-Base interactions energy: -56.606 where: short stacking energy: -38.455 Base-Backbone interact. energy: 2.716 local terms energy: -98.241793 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -126.510405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.510405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.510405 (E_RNA) where: Base-Base interactions energy: -47.128 where: short stacking energy: -41.076 Base-Backbone interact. energy: -0.474 local terms energy: -78.908143 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -285.626384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.626384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.626384 (E_RNA) where: Base-Base interactions energy: -157.094 where: short stacking energy: -75.527 Base-Backbone interact. energy: -0.581 local terms energy: -127.951282 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -23.466 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: 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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -371.411156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.411156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.411156 (E_RNA) where: Base-Base interactions energy: -254.155 where: short stacking energy: -107.229 Base-Backbone interact. energy: -0.170 local terms energy: -117.086105 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -20.709 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: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -222.729315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.729315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.729315 (E_RNA) where: Base-Base interactions energy: -129.921 where: short stacking energy: -65.039 Base-Backbone interact. energy: -0.683 local terms energy: -92.126252 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -288.064837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.064837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.064837 (E_RNA) where: Base-Base interactions energy: -176.312 where: short stacking energy: -81.241 Base-Backbone interact. energy: 1.912 local terms energy: -113.665609 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -164.642085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.642085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.642085 (E_RNA) where: Base-Base interactions energy: -72.183 where: short stacking energy: -45.394 Base-Backbone interact. energy: -0.202 local terms energy: -92.257647 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -131.183740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.183740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.183740 (E_RNA) where: Base-Base interactions energy: -44.284 where: short stacking energy: -32.570 Base-Backbone interact. energy: -0.306 local terms energy: -86.610998 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: 2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -142.596653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.596653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.596653 (E_RNA) where: Base-Base interactions energy: -62.559 where: short stacking energy: -35.510 Base-Backbone interact. energy: -1.817 local terms energy: -78.220296 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: 7.039 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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -295.954381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.954381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.954381 (E_RNA) where: Base-Base interactions energy: -164.182 where: short stacking energy: -89.972 Base-Backbone interact. energy: -0.998 local terms energy: -130.773906 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -399.930182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.930182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.930182 (E_RNA) where: Base-Base interactions energy: -259.917 where: short stacking energy: -108.577 Base-Backbone interact. energy: -0.052 local terms energy: -139.960775 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -315.432355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.432355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.432355 (E_RNA) where: Base-Base interactions energy: -191.230 where: short stacking energy: -83.576 Base-Backbone interact. energy: -1.446 local terms energy: -122.756332 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -231.847895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.847895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.847895 (E_RNA) where: Base-Base interactions energy: -133.247 where: short stacking energy: -71.734 Base-Backbone interact. energy: -0.215 local terms energy: -98.424059 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -213.879581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.879581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.879581 (E_RNA) where: Base-Base interactions energy: -126.279 where: short stacking energy: -67.100 Base-Backbone interact. energy: 1.139 local terms energy: -88.926442 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -11.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -172.985478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.985478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.985478 (E_RNA) where: Base-Base interactions energy: -77.070 where: short stacking energy: -39.645 Base-Backbone interact. energy: -0.630 local terms energy: -96.769832 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -152.333637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.333637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.333637 (E_RNA) where: Base-Base interactions energy: -66.636 where: short stacking energy: -54.459 Base-Backbone interact. energy: -0.383 local terms energy: -85.314229 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -129.877308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.877308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.877308 (E_RNA) where: Base-Base interactions energy: -58.213 where: short stacking energy: -45.685 Base-Backbone interact. energy: -0.513 local terms energy: -71.150935 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -287.830244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.830244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.830244 (E_RNA) where: Base-Base interactions energy: -165.708 where: short stacking energy: -91.712 Base-Backbone interact. energy: 0.806 local terms energy: -122.927921 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -19.050 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: 9 Temperature: 0.950000 Total energy: -423.029007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.029007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.029007 (E_RNA) where: Base-Base interactions energy: -273.979 where: short stacking energy: -123.300 Base-Backbone interact. energy: -1.172 local terms energy: -147.878279 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.824791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.824791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.824791 (E_RNA) where: Base-Base interactions energy: -202.435 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.486 local terms energy: -108.903790 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -15.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -361.850075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.850075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.850075 (E_RNA) where: Base-Base interactions energy: -243.895 where: short stacking energy: -103.219 Base-Backbone interact. energy: -1.687 local terms energy: -116.545082 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -260.502121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.502121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.502121 (E_RNA) where: Base-Base interactions energy: -149.178 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.644 local terms energy: -110.680518 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -10.942 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: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -272.261897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.261897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.261897 (E_RNA) where: Base-Base interactions energy: -158.340 where: short stacking energy: -83.970 Base-Backbone interact. energy: -0.961 local terms energy: -112.961317 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -17.015 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: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -204.941167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.941167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.941167 (E_RNA) where: Base-Base interactions energy: -102.245 where: short stacking energy: -56.164 Base-Backbone interact. energy: 0.519 local terms energy: -103.270304 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -15.160 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: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -148.505724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.505724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.505724 (E_RNA) where: Base-Base interactions energy: -71.316 where: short stacking energy: -55.000 Base-Backbone interact. energy: -0.244 local terms energy: -77.548740 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: 1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -164.938381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.938381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.938381 (E_RNA) where: Base-Base interactions energy: -83.148 where: short stacking energy: -35.701 Base-Backbone interact. energy: 0.540 local terms energy: -82.330482 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: 5.153 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -119.458940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.458940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.458940 (E_RNA) where: Base-Base interactions energy: -40.246 where: short stacking energy: -36.311 Base-Backbone interact. energy: 1.222 local terms energy: -80.434904 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -434.981587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.981587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.981587 (E_RNA) where: Base-Base interactions energy: -296.095 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.576 local terms energy: -138.310361 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -304.341295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.341295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.341295 (E_RNA) where: Base-Base interactions energy: -190.517 where: short stacking energy: -80.698 Base-Backbone interact. energy: -0.886 local terms energy: -112.938056 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.683 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: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -387.898849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.898849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.898849 (E_RNA) where: Base-Base interactions energy: -264.209 where: short stacking energy: -107.083 Base-Backbone interact. energy: 1.312 local terms energy: -125.001109 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -369.365961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.365961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.365961 (E_RNA) where: Base-Base interactions energy: -237.072 where: short stacking energy: -110.100 Base-Backbone interact. energy: -0.511 local terms energy: -131.783223 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -25.185 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: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -278.231287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.231287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.231287 (E_RNA) where: Base-Base interactions energy: -163.788 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.418 local terms energy: -115.119228 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -249.108466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.108466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.108466 (E_RNA) where: Base-Base interactions energy: -156.080 where: short stacking energy: -60.662 Base-Backbone interact. energy: -0.827 local terms energy: -92.200912 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -16.060 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: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -159.258347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.258347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.258347 (E_RNA) where: Base-Base interactions energy: -60.993 where: short stacking energy: -47.912 Base-Backbone interact. energy: -1.416 local terms energy: -96.849221 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -169.058773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.058773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.058773 (E_RNA) where: Base-Base interactions energy: -74.634 where: short stacking energy: -53.609 Base-Backbone interact. energy: 0.544 local terms energy: -95.376776 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -220.064031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.064031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.064031 (E_RNA) where: Base-Base interactions energy: -146.909 where: short stacking energy: -62.981 Base-Backbone interact. energy: 2.634 local terms energy: -75.789283 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -149.819374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.819374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.819374 (E_RNA) where: Base-Base interactions energy: -61.598 where: short stacking energy: -49.238 Base-Backbone interact. energy: -0.212 local terms energy: -88.009254 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -452.793205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.793205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.793205 (E_RNA) where: Base-Base interactions energy: -299.079 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.696 local terms energy: -153.017299 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -40.177 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -412.614711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.614711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.614711 (E_RNA) where: Base-Base interactions energy: -283.010 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.702 local terms energy: -128.902685 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -328.360204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.360204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.360204 (E_RNA) where: Base-Base interactions energy: -194.656 where: short stacking energy: -92.098 Base-Backbone interact. energy: -0.550 local terms energy: -133.154385 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -29.330 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -364.898542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.898542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.898542 (E_RNA) where: Base-Base interactions energy: -233.823 where: short stacking energy: -93.678 Base-Backbone interact. energy: -1.210 local terms energy: -129.865132 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -23.334 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: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -304.268089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.268089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.268089 (E_RNA) where: Base-Base interactions energy: -182.315 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.400 local terms energy: -122.084238 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -228.837065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.837065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.837065 (E_RNA) where: Base-Base interactions energy: -122.434 where: short stacking energy: -61.922 Base-Backbone interact. energy: -0.332 local terms energy: -106.458197 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -11.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -197.134745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.134745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.134745 (E_RNA) where: Base-Base interactions energy: -96.384 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.810 local terms energy: -99.940162 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -262.119397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.119397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.119397 (E_RNA) where: Base-Base interactions energy: -161.646 where: short stacking energy: -64.315 Base-Backbone interact. energy: -0.713 local terms energy: -99.760090 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -160.609885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.609885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.609885 (E_RNA) where: Base-Base interactions energy: -68.483 where: short stacking energy: -45.398 Base-Backbone interact. energy: -0.162 local terms energy: -91.964308 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -7.215 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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -170.824928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.824928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.824928 (E_RNA) where: Base-Base interactions energy: -102.025 where: short stacking energy: -40.615 Base-Backbone interact. energy: -0.168 local terms energy: -68.632411 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: 4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -464.725149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.725149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.725149 (E_RNA) where: Base-Base interactions energy: -315.835 where: short stacking energy: -139.108 Base-Backbone interact. energy: 0.195 local terms energy: -149.085558 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -388.328149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.328149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.328149 (E_RNA) where: Base-Base interactions energy: -258.831 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.888 local terms energy: -129.969418 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -367.462340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.462340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.462340 (E_RNA) where: Base-Base interactions energy: -235.388 where: short stacking energy: -105.774 Base-Backbone interact. energy: -0.560 local terms energy: -131.514528 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -317.343847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.343847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.343847 (E_RNA) where: Base-Base interactions energy: -198.494 where: short stacking energy: -66.563 Base-Backbone interact. energy: -1.354 local terms energy: -117.496018 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -323.415003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.415003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.415003 (E_RNA) where: Base-Base interactions energy: -215.534 where: short stacking energy: -87.912 Base-Backbone interact. energy: -0.751 local terms energy: -107.129834 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -242.057548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.057548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.057548 (E_RNA) where: Base-Base interactions energy: -129.482 where: short stacking energy: -71.818 Base-Backbone interact. energy: -0.406 local terms energy: -112.169769 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -296.226660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.226660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.226660 (E_RNA) where: Base-Base interactions energy: -191.902 where: short stacking energy: -85.160 Base-Backbone interact. energy: -0.629 local terms energy: -103.695991 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -213.566281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.566281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.566281 (E_RNA) where: Base-Base interactions energy: -119.720 where: short stacking energy: -63.708 Base-Backbone interact. energy: 0.273 local terms energy: -94.119018 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -140.089118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.089118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.089118 (E_RNA) where: Base-Base interactions energy: -61.869 where: short stacking energy: -37.754 Base-Backbone interact. energy: -1.645 local terms energy: -77.064234 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: 3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -174.140881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.140881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.140881 (E_RNA) where: Base-Base interactions energy: -88.369 where: short stacking energy: -37.409 Base-Backbone interact. energy: 0.851 local terms energy: -86.623007 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: 0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -465.993369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.993369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.993369 (E_RNA) where: Base-Base interactions energy: -323.060 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.446 local terms energy: -142.487525 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -35.412 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: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -410.575694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.575694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.575694 (E_RNA) where: Base-Base interactions energy: -273.048 where: short stacking energy: -98.592 Base-Backbone interact. energy: -1.369 local terms energy: -136.159102 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -26.174 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -366.925866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.925866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.925866 (E_RNA) where: Base-Base interactions energy: -237.587 where: short stacking energy: -116.078 Base-Backbone interact. energy: -0.358 local terms energy: -128.980841 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -13.376 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -351.120819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.120819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.120819 (E_RNA) where: Base-Base interactions energy: -239.950 where: short stacking energy: -80.558 Base-Backbone interact. energy: 1.091 local terms energy: -112.261594 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -21.085 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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -366.962419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.962419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.962419 (E_RNA) where: Base-Base interactions energy: -241.443 where: short stacking energy: -101.264 Base-Backbone interact. energy: -0.519 local terms energy: -125.000326 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -24.868 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: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -321.984020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.984020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.984020 (E_RNA) where: Base-Base interactions energy: -198.514 where: short stacking energy: -78.009 Base-Backbone interact. energy: -0.032 local terms energy: -123.438396 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -17.810 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: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -238.073266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.073266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.073266 (E_RNA) where: Base-Base interactions energy: -138.242 where: short stacking energy: -78.663 Base-Backbone interact. energy: -0.937 local terms energy: -101.828859 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -10.673 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: 2.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -183.273681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.273681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.273681 (E_RNA) where: Base-Base interactions energy: -88.915 where: short stacking energy: -46.836 Base-Backbone interact. energy: 0.982 local terms energy: -95.341174 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -150.517998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.517998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.517998 (E_RNA) where: Base-Base interactions energy: -71.160 where: short stacking energy: -54.597 Base-Backbone interact. energy: 3.017 local terms energy: -82.374218 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -5.610 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -145.771114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.771114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.771114 (E_RNA) where: Base-Base interactions energy: -58.315 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.336 local terms energy: -87.120434 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -13.527 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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -464.179832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.179832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.179832 (E_RNA) where: Base-Base interactions energy: -322.693 where: short stacking energy: -134.798 Base-Backbone interact. energy: -0.615 local terms energy: -141.634416 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -410.588168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.588168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.588168 (E_RNA) where: Base-Base interactions energy: -286.748 where: short stacking energy: -119.389 Base-Backbone interact. energy: -1.874 local terms energy: -121.966516 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -30.942 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -349.533917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.533917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.533917 (E_RNA) where: Base-Base interactions energy: -238.157 where: short stacking energy: -86.533 Base-Backbone interact. energy: 0.721 local terms energy: -112.097691 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -352.579457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.579457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.579457 (E_RNA) where: Base-Base interactions energy: -220.135 where: short stacking energy: -109.280 Base-Backbone interact. energy: -0.107 local terms energy: -132.337463 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.410 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -377.372735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.372735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.372735 (E_RNA) where: Base-Base interactions energy: -245.865 where: short stacking energy: -106.713 Base-Backbone interact. energy: -0.758 local terms energy: -130.749861 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -305.104497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.104497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.104497 (E_RNA) where: Base-Base interactions energy: -205.080 where: short stacking energy: -81.630 Base-Backbone interact. energy: -0.401 local terms energy: -99.624003 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -271.022964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.022964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.022964 (E_RNA) where: Base-Base interactions energy: -163.721 where: short stacking energy: -70.631 Base-Backbone interact. energy: -0.219 local terms energy: -107.083709 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -226.124185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.124185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.124185 (E_RNA) where: Base-Base interactions energy: -116.281 where: short stacking energy: -65.942 Base-Backbone interact. energy: -1.422 local terms energy: -108.421305 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -136.165872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.165872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.165872 (E_RNA) where: Base-Base interactions energy: -46.812 where: short stacking energy: -26.116 Base-Backbone interact. energy: -0.599 local terms energy: -88.755025 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: 2.073 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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -126.893860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.893860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.893860 (E_RNA) where: Base-Base interactions energy: -48.167 where: short stacking energy: -33.539 Base-Backbone interact. energy: -0.259 local terms energy: -78.467936 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -20.239 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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -465.940016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.940016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.940016 (E_RNA) where: Base-Base interactions energy: -314.586 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.175 local terms energy: -151.178851 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -398.333684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.333684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.333684 (E_RNA) where: Base-Base interactions energy: -272.277 where: short stacking energy: -106.273 Base-Backbone interact. energy: -0.796 local terms energy: -125.260934 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -346.855822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.855822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.855822 (E_RNA) where: Base-Base interactions energy: -211.819 where: short stacking energy: -86.215 Base-Backbone interact. energy: -2.681 local terms energy: -132.355093 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -394.277575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.277575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.277575 (E_RNA) where: Base-Base interactions energy: -257.211 where: short stacking energy: -120.347 Base-Backbone interact. energy: -1.515 local terms energy: -135.552166 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -348.261834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.261834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.261834 (E_RNA) where: Base-Base interactions energy: -211.853 where: short stacking energy: -103.111 Base-Backbone interact. energy: -0.167 local terms energy: -136.242614 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -321.721155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.721155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.721155 (E_RNA) where: Base-Base interactions energy: -213.548 where: short stacking energy: -87.334 Base-Backbone interact. energy: -0.781 local terms energy: -107.392617 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -16.715 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: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -269.427164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.427164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.427164 (E_RNA) where: Base-Base interactions energy: -162.676 where: short stacking energy: -76.873 Base-Backbone interact. energy: -0.246 local terms energy: -106.505759 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -151.289849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.289849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.289849 (E_RNA) where: Base-Base interactions energy: -68.370 where: short stacking energy: -41.925 Base-Backbone interact. energy: -0.592 local terms energy: -82.327242 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: 0.328 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: 15 Temperature: 1.300000 Total energy: -209.791559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.791559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.791559 (E_RNA) where: Base-Base interactions energy: -110.937 where: short stacking energy: -59.317 Base-Backbone interact. energy: -0.291 local terms energy: -98.562700 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -126.629859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.629859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.629859 (E_RNA) where: Base-Base interactions energy: -55.381 where: short stacking energy: -38.556 Base-Backbone interact. energy: 1.139 local terms energy: -72.650386 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -460.392478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.392478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.392478 (E_RNA) where: Base-Base interactions energy: -307.474 where: short stacking energy: -141.271 Base-Backbone interact. energy: -0.415 local terms energy: -152.503367 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -407.133537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.133537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.133537 (E_RNA) where: Base-Base interactions energy: -279.580 where: short stacking energy: -103.135 Base-Backbone interact. energy: 0.320 local terms energy: -128.107027 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -396.810398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.810398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.810398 (E_RNA) where: Base-Base interactions energy: -261.810 where: short stacking energy: -120.855 Base-Backbone interact. energy: -0.070 local terms energy: -134.930047 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -318.229096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.229096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.229096 (E_RNA) where: Base-Base interactions energy: -198.539 where: short stacking energy: -85.324 Base-Backbone interact. energy: 1.748 local terms energy: -121.437413 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -23.649 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: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -351.700965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.700965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.700965 (E_RNA) where: Base-Base interactions energy: -213.354 where: short stacking energy: -105.508 Base-Backbone interact. energy: -0.195 local terms energy: -138.151590 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -26.798 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: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -316.318616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.318616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.318616 (E_RNA) where: Base-Base interactions energy: -206.485 where: short stacking energy: -79.967 Base-Backbone interact. energy: -1.012 local terms energy: -108.821374 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -12.968 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: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -273.035219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.035219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.035219 (E_RNA) where: Base-Base interactions energy: -172.372 where: short stacking energy: -83.012 Base-Backbone interact. energy: -1.000 local terms energy: -99.953142 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -137.001841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.001841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.001841 (E_RNA) where: Base-Base interactions energy: -40.070 where: short stacking energy: -39.717 Base-Backbone interact. energy: -0.718 local terms energy: -96.213722 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -3.747 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: 16 Temperature: 1.300000 Total energy: -230.596552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.596552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.596552 (E_RNA) where: Base-Base interactions energy: -150.212 where: short stacking energy: -80.413 Base-Backbone interact. energy: -2.319 local terms energy: -78.814836 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -134.527071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.527071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.527071 (E_RNA) where: Base-Base interactions energy: -64.399 where: short stacking energy: -37.040 Base-Backbone interact. energy: -0.378 local terms energy: -69.749968 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: 7.029 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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -461.730192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.730192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.730192 (E_RNA) where: Base-Base interactions energy: -318.879 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.431 local terms energy: -142.419685 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -421.358360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.358360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.358360 (E_RNA) where: Base-Base interactions energy: -282.585 where: short stacking energy: -128.201 Base-Backbone interact. energy: -1.256 local terms energy: -137.516926 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -410.952900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.952900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.952900 (E_RNA) where: Base-Base interactions energy: -275.182 where: short stacking energy: -105.327 Base-Backbone interact. energy: -0.705 local terms energy: -135.405897 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -337.221667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.221667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.221667 (E_RNA) where: Base-Base interactions energy: -218.231 where: short stacking energy: -106.018 Base-Backbone interact. energy: -0.133 local terms energy: -118.857547 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -322.359002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.359002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.359002 (E_RNA) where: Base-Base interactions energy: -197.763 where: short stacking energy: -79.189 Base-Backbone interact. energy: -0.176 local terms energy: -124.420223 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -290.975782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.975782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.975782 (E_RNA) where: Base-Base interactions energy: -174.915 where: short stacking energy: -78.696 Base-Backbone interact. energy: -0.387 local terms energy: -115.952384 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -256.676755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.676755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.676755 (E_RNA) where: Base-Base interactions energy: -161.070 where: short stacking energy: -61.747 Base-Backbone interact. energy: -0.915 local terms energy: -94.692496 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -236.787104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.787104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.787104 (E_RNA) where: Base-Base interactions energy: -137.373 where: short stacking energy: -74.799 Base-Backbone interact. energy: 1.101 local terms energy: -100.515362 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -137.156666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.156666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.156666 (E_RNA) where: Base-Base interactions energy: -52.417 where: short stacking energy: -38.747 Base-Backbone interact. energy: -0.305 local terms energy: -85.242761 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -10.052 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: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -129.053010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.053010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.053010 (E_RNA) where: Base-Base interactions energy: -45.746 where: short stacking energy: -39.607 Base-Backbone interact. energy: 0.769 local terms energy: -84.075327 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -3.958 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: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -416.735205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.735205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.735205 (E_RNA) where: Base-Base interactions energy: -280.035 where: short stacking energy: -121.566 Base-Backbone interact. energy: -0.933 local terms energy: -135.767762 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -456.368224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.368224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.368224 (E_RNA) where: Base-Base interactions energy: -310.493 where: short stacking energy: -136.202 Base-Backbone interact. energy: 0.083 local terms energy: -145.958210 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -390.869792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.869792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.869792 (E_RNA) where: Base-Base interactions energy: -264.744 where: short stacking energy: -107.466 Base-Backbone interact. energy: -0.362 local terms energy: -126.354326 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -349.313471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.313471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.313471 (E_RNA) where: Base-Base interactions energy: -214.789 where: short stacking energy: -99.479 Base-Backbone interact. energy: -1.622 local terms energy: -132.902426 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -26.480 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: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -319.283021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.283021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.283021 (E_RNA) where: Base-Base interactions energy: -195.539 where: short stacking energy: -98.154 Base-Backbone interact. energy: -0.863 local terms energy: -122.880989 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -294.872646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.872646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.872646 (E_RNA) where: Base-Base interactions energy: -183.054 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.086 local terms energy: -114.037910 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -263.207336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.207336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.207336 (E_RNA) where: Base-Base interactions energy: -152.054 where: short stacking energy: -74.705 Base-Backbone interact. energy: 0.660 local terms energy: -111.813298 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -201.250257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.250257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.250257 (E_RNA) where: Base-Base interactions energy: -105.287 where: short stacking energy: -55.480 Base-Backbone interact. energy: -0.664 local terms energy: -95.299695 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -138.472151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.472151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.472151 (E_RNA) where: Base-Base interactions energy: -49.523 where: short stacking energy: -39.736 Base-Backbone interact. energy: -0.439 local terms energy: -88.509558 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -19.098 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: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -123.784697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.784697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.784697 (E_RNA) where: Base-Base interactions energy: -45.344 where: short stacking energy: -34.648 Base-Backbone interact. energy: -0.714 local terms energy: -77.727116 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: 2.484 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: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -413.434246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.434246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.434246 (E_RNA) where: Base-Base interactions energy: -274.167 where: short stacking energy: -126.143 Base-Backbone interact. energy: 0.106 local terms energy: -139.373691 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -29.040 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: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -455.045256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.045256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.045256 (E_RNA) where: Base-Base interactions energy: -314.662 where: short stacking energy: -139.081 Base-Backbone interact. energy: -0.558 local terms energy: -139.825042 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -400.684898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.684898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.684898 (E_RNA) where: Base-Base interactions energy: -276.562 where: short stacking energy: -93.299 Base-Backbone interact. energy: -0.953 local terms energy: -123.169532 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -372.634778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.634778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.634778 (E_RNA) where: Base-Base interactions energy: -251.988 where: short stacking energy: -106.347 Base-Backbone interact. energy: -0.300 local terms energy: -120.347686 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -321.607912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.607912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.607912 (E_RNA) where: Base-Base interactions energy: -198.748 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.217 local terms energy: -122.643681 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -285.127903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.127903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.127903 (E_RNA) where: Base-Base interactions energy: -181.124 where: short stacking energy: -76.967 Base-Backbone interact. energy: -0.752 local terms energy: -103.251941 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -14.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -232.737139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.737139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.737139 (E_RNA) where: Base-Base interactions energy: -124.634 where: short stacking energy: -68.920 Base-Backbone interact. energy: -0.323 local terms energy: -107.779589 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -155.819628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.819628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.819628 (E_RNA) where: Base-Base interactions energy: -71.585 where: short stacking energy: -55.739 Base-Backbone interact. energy: 1.211 local terms energy: -85.445590 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -191.132282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.132282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.132282 (E_RNA) where: Base-Base interactions energy: -90.434 where: short stacking energy: -47.935 Base-Backbone interact. energy: -0.000 local terms energy: -100.698310 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -6.425 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: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -127.194615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.194615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.194615 (E_RNA) where: Base-Base interactions energy: -45.767 where: short stacking energy: -40.821 Base-Backbone interact. energy: -0.827 local terms energy: -80.599941 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: 1.674 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: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -440.710089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.710089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.710089 (E_RNA) where: Base-Base interactions energy: -292.809 where: short stacking energy: -132.609 Base-Backbone interact. energy: 0.270 local terms energy: -148.171094 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -444.422191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.422191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.422191 (E_RNA) where: Base-Base interactions energy: -294.647 where: short stacking energy: -130.762 Base-Backbone interact. energy: -0.622 local terms energy: -149.152923 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -37.773 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: 20 Temperature: 1.000000 Total energy: -375.775789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.775789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.775789 (E_RNA) where: Base-Base interactions energy: -237.301 where: short stacking energy: -93.511 Base-Backbone interact. energy: -0.453 local terms energy: -138.021855 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -26.797 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: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -394.797330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.797330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.797330 (E_RNA) where: Base-Base interactions energy: -276.305 where: short stacking energy: -84.523 Base-Backbone interact. energy: -0.551 local terms energy: -117.941297 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -329.518686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.518686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.518686 (E_RNA) where: Base-Base interactions energy: -203.133 where: short stacking energy: -101.281 Base-Backbone interact. energy: -1.209 local terms energy: -125.176718 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -318.599838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.599838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.599838 (E_RNA) where: Base-Base interactions energy: -205.339 where: short stacking energy: -93.827 Base-Backbone interact. energy: -1.237 local terms energy: -112.023826 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -238.924880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.924880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.924880 (E_RNA) where: Base-Base interactions energy: -127.244 where: short stacking energy: -80.516 Base-Backbone interact. energy: -0.595 local terms energy: -111.085471 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -138.483707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.483707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.483707 (E_RNA) where: Base-Base interactions energy: -51.999 where: short stacking energy: -29.770 Base-Backbone interact. energy: -1.395 local terms energy: -86.235888 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: 5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -188.277786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.277786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.277786 (E_RNA) where: Base-Base interactions energy: -94.262 where: short stacking energy: -43.036 Base-Backbone interact. energy: -0.131 local terms energy: -94.036700 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -126.362852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.362852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.362852 (E_RNA) where: Base-Base interactions energy: -51.387 where: short stacking energy: -41.665 Base-Backbone interact. energy: 3.181 local terms energy: -78.156062 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -2.324 tors. eta vs tors. theta energy: 0.174 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: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -451.584369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.584369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.584369 (E_RNA) where: Base-Base interactions energy: -301.857 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.592 local terms energy: -149.135077 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -451.546691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.546691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.546691 (E_RNA) where: Base-Base interactions energy: -308.530 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.631 local terms energy: -142.385355 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -392.772379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.772379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.772379 (E_RNA) where: Base-Base interactions energy: -253.103 where: short stacking energy: -118.966 Base-Backbone interact. energy: -0.236 local terms energy: -139.433659 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -362.701657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.701657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.701657 (E_RNA) where: Base-Base interactions energy: -244.664 where: short stacking energy: -103.775 Base-Backbone interact. energy: 0.269 local terms energy: -118.307009 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -20.936 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -318.414127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.414127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.414127 (E_RNA) where: Base-Base interactions energy: -205.901 where: short stacking energy: -96.562 Base-Backbone interact. energy: -0.288 local terms energy: -112.225051 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -289.742569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.742569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.742569 (E_RNA) where: Base-Base interactions energy: -180.266 where: short stacking energy: -79.757 Base-Backbone interact. energy: -0.021 local terms energy: -111.189430 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -250.611080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.611080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.611080 (E_RNA) where: Base-Base interactions energy: -130.572 where: short stacking energy: -66.708 Base-Backbone interact. energy: -0.403 local terms energy: -119.636185 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -16.120 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: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -204.335463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.335463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.335463 (E_RNA) where: Base-Base interactions energy: -105.439 where: short stacking energy: -51.670 Base-Backbone interact. energy: 2.671 local terms energy: -101.567243 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -143.077639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.077639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.077639 (E_RNA) where: Base-Base interactions energy: -56.846 where: short stacking energy: -44.510 Base-Backbone interact. energy: -0.097 local terms energy: -86.134372 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -135.266976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.266976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.266976 (E_RNA) where: Base-Base interactions energy: -59.716 where: short stacking energy: -41.913 Base-Backbone interact. energy: 2.928 local terms energy: -78.479151 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: 8.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -454.182974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.182974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.182974 (E_RNA) where: Base-Base interactions energy: -309.863 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.488 local terms energy: -143.832276 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -38.317 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -449.219062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.219062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.219062 (E_RNA) where: Base-Base interactions energy: -292.977 where: short stacking energy: -132.167 Base-Backbone interact. energy: -1.224 local terms energy: -155.017928 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -384.654858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.654858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.654858 (E_RNA) where: Base-Base interactions energy: -276.812 where: short stacking energy: -104.609 Base-Backbone interact. energy: -0.382 local terms energy: -107.460744 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -27.731 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: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -356.282095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.282095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.282095 (E_RNA) where: Base-Base interactions energy: -220.732 where: short stacking energy: -101.357 Base-Backbone interact. energy: -0.789 local terms energy: -134.760347 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -28.126 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: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -307.647781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.647781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.647781 (E_RNA) where: Base-Base interactions energy: -206.946 where: short stacking energy: -80.633 Base-Backbone interact. energy: -0.412 local terms energy: -100.289360 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -13.032 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -288.144731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.144731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.144731 (E_RNA) where: Base-Base interactions energy: -168.535 where: short stacking energy: -73.720 Base-Backbone interact. energy: -1.322 local terms energy: -118.287923 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -17.946 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: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -240.854984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.854984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.854984 (E_RNA) where: Base-Base interactions energy: -133.959 where: short stacking energy: -65.158 Base-Backbone interact. energy: -0.582 local terms energy: -106.313522 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -6.762 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: 22 Temperature: 1.250000 Total energy: -201.539383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.539383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.539383 (E_RNA) where: Base-Base interactions energy: -100.407 where: short stacking energy: -55.301 Base-Backbone interact. energy: -0.632 local terms energy: -100.918053 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -135.965346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.965346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.965346 (E_RNA) where: Base-Base interactions energy: -58.573 where: short stacking energy: -32.679 Base-Backbone interact. energy: -1.671 local terms energy: -75.850192 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: 6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -147.449149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.449149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.449149 (E_RNA) where: Base-Base interactions energy: -55.351 where: short stacking energy: -41.550 Base-Backbone interact. energy: -0.489 local terms energy: -91.609106 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -11.450 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -443.371687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.371687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.371687 (E_RNA) where: Base-Base interactions energy: -300.488 where: short stacking energy: -135.868 Base-Backbone interact. energy: -0.277 local terms energy: -142.690112 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -461.303198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.303198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.303198 (E_RNA) where: Base-Base interactions energy: -312.771 where: short stacking energy: -134.659 Base-Backbone interact. energy: 7.646 local terms energy: -156.178232 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -397.222276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.222276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.222276 (E_RNA) where: Base-Base interactions energy: -272.946 where: short stacking energy: -102.361 Base-Backbone interact. energy: 0.068 local terms energy: -124.344096 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -24.835 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -385.101049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.101049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.101049 (E_RNA) where: Base-Base interactions energy: -259.062 where: short stacking energy: -106.157 Base-Backbone interact. energy: 4.330 local terms energy: -130.369366 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -29.768 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: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -289.553341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.553341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.553341 (E_RNA) where: Base-Base interactions energy: -175.803 where: short stacking energy: -78.628 Base-Backbone interact. energy: -0.043 local terms energy: -113.708158 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -315.084864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.084864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.084864 (E_RNA) where: Base-Base interactions energy: -207.473 where: short stacking energy: -86.650 Base-Backbone interact. energy: -0.697 local terms energy: -107.973199 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -261.409142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.409142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.409142 (E_RNA) where: Base-Base interactions energy: -143.977 where: short stacking energy: -71.809 Base-Backbone interact. energy: -0.332 local terms energy: -117.099633 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -201.083896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.083896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.083896 (E_RNA) where: Base-Base interactions energy: -117.831 where: short stacking energy: -53.371 Base-Backbone interact. energy: 0.924 local terms energy: -84.176567 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -131.669346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.669346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.669346 (E_RNA) where: Base-Base interactions energy: -52.627 where: short stacking energy: -36.773 Base-Backbone interact. energy: 2.773 local terms energy: -81.815348 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -1.099 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: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -120.507918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.507918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.507918 (E_RNA) where: Base-Base interactions energy: -46.136 where: short stacking energy: -42.980 Base-Backbone interact. energy: 1.131 local terms energy: -75.503169 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -473.190487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.190487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.190487 (E_RNA) where: Base-Base interactions energy: -326.636 where: short stacking energy: -139.348 Base-Backbone interact. energy: -0.746 local terms energy: -145.808546 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -38.196 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: 24 Temperature: 0.950000 Total energy: -451.715039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.715039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.715039 (E_RNA) where: Base-Base interactions energy: -310.105 where: short stacking energy: -134.743 Base-Backbone interact. energy: 0.370 local terms energy: -144.464145 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -376.467140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.467140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.467140 (E_RNA) where: Base-Base interactions energy: -249.466 where: short stacking energy: -96.622 Base-Backbone interact. energy: -0.337 local terms energy: -126.663629 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -391.394156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.394156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.394156 (E_RNA) where: Base-Base interactions energy: -274.467 where: short stacking energy: -107.990 Base-Backbone interact. energy: 2.691 local terms energy: -120.287874 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -345.366541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.366541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.366541 (E_RNA) where: Base-Base interactions energy: -229.286 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.034 local terms energy: -116.046685 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -293.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.146001 (E_RNA) where: Base-Base interactions energy: -190.741 where: short stacking energy: -89.945 Base-Backbone interact. energy: 1.884 local terms energy: -104.479311 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -12.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -247.050638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.050638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.050638 (E_RNA) where: Base-Base interactions energy: -141.079 where: short stacking energy: -78.520 Base-Backbone interact. energy: -0.716 local terms energy: -105.255655 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -202.909531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.909531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.909531 (E_RNA) where: Base-Base interactions energy: -110.942 where: short stacking energy: -60.457 Base-Backbone interact. energy: -0.442 local terms energy: -91.525506 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -8.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -164.375817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.375817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.375817 (E_RNA) where: Base-Base interactions energy: -71.681 where: short stacking energy: -46.696 Base-Backbone interact. energy: -0.020 local terms energy: -92.751954 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: 3.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -131.989936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.989936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.989936 (E_RNA) where: Base-Base interactions energy: -61.539 where: short stacking energy: -33.020 Base-Backbone interact. energy: -0.941 local terms energy: -69.771736 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -10.229 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: 6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -475.841167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.841167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.841167 (E_RNA) where: Base-Base interactions energy: -330.663 where: short stacking energy: -144.851 Base-Backbone interact. energy: -0.721 local terms energy: -144.457439 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -455.686720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.686720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.686720 (E_RNA) where: Base-Base interactions energy: -310.170 where: short stacking energy: -133.283 Base-Backbone interact. energy: -0.585 local terms energy: -144.931740 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -369.478074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.478074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.478074 (E_RNA) where: Base-Base interactions energy: -248.021 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.431 local terms energy: -121.025762 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -20.129 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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -397.557588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.557588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.557588 (E_RNA) where: Base-Base interactions energy: -283.706 where: short stacking energy: -108.894 Base-Backbone interact. energy: 2.114 local terms energy: -115.965256 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -16.219 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: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -373.954107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.954107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.954107 (E_RNA) where: Base-Base interactions energy: -243.177 where: short stacking energy: -97.576 Base-Backbone interact. energy: -0.603 local terms energy: -130.174397 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -267.429438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.429438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.429438 (E_RNA) where: Base-Base interactions energy: -159.485 where: short stacking energy: -78.830 Base-Backbone interact. energy: 0.237 local terms energy: -108.181743 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -290.503991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.503991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.503991 (E_RNA) where: Base-Base interactions energy: -171.684 where: short stacking energy: -90.952 Base-Backbone interact. energy: 0.246 local terms energy: -119.066089 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -15.642 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: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -146.389887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.389887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.389887 (E_RNA) where: Base-Base interactions energy: -56.176 where: short stacking energy: -40.880 Base-Backbone interact. energy: -0.238 local terms energy: -89.976027 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: 2.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -202.510300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.510300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.510300 (E_RNA) where: Base-Base interactions energy: -106.045 where: short stacking energy: -54.824 Base-Backbone interact. energy: -0.316 local terms energy: -96.149433 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -12.590 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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -155.933113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.933113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.933113 (E_RNA) where: Base-Base interactions energy: -67.985 where: short stacking energy: -45.056 Base-Backbone interact. energy: -0.309 local terms energy: -88.605208 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -467.458266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.458266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.458266 (E_RNA) where: Base-Base interactions energy: -315.947 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.281 local terms energy: -151.230379 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -456.205656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.205656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.205656 (E_RNA) where: Base-Base interactions energy: -315.121 where: short stacking energy: -127.870 Base-Backbone interact. energy: 0.007 local terms energy: -141.092278 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -415.778539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.778539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.778539 (E_RNA) where: Base-Base interactions energy: -297.430 where: short stacking energy: -104.464 Base-Backbone interact. energy: -0.819 local terms energy: -117.529707 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -22.205 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -383.404775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.404775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.404775 (E_RNA) where: Base-Base interactions energy: -258.053 where: short stacking energy: -115.227 Base-Backbone interact. energy: -0.478 local terms energy: -124.874255 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -354.330731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.330731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.330731 (E_RNA) where: Base-Base interactions energy: -234.347 where: short stacking energy: -95.742 Base-Backbone interact. energy: 1.655 local terms energy: -121.638881 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -258.583607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.583607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.583607 (E_RNA) where: Base-Base interactions energy: -149.225 where: short stacking energy: -74.062 Base-Backbone interact. energy: -0.248 local terms energy: -109.110768 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -16.105 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: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -287.908684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.908684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.908684 (E_RNA) where: Base-Base interactions energy: -175.511 where: short stacking energy: -65.556 Base-Backbone interact. energy: -0.305 local terms energy: -112.092332 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -147.956447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.956447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.956447 (E_RNA) where: Base-Base interactions energy: -55.995 where: short stacking energy: -52.678 Base-Backbone interact. energy: 0.074 local terms energy: -92.034974 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -3.317 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -190.862650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.862650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.862650 (E_RNA) where: Base-Base interactions energy: -107.727 where: short stacking energy: -51.645 Base-Backbone interact. energy: 4.417 local terms energy: -87.552087 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -8.201 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: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -123.422125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.422125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.422125 (E_RNA) where: Base-Base interactions energy: -45.341 where: short stacking energy: -27.694 Base-Backbone interact. energy: 0.950 local terms energy: -79.031681 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: 1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -477.112305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.112305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.112305 (E_RNA) where: Base-Base interactions energy: -324.826 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.733 local terms energy: -151.553362 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -449.723892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.723892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.723892 (E_RNA) where: Base-Base interactions energy: -294.449 where: short stacking energy: -132.908 Base-Backbone interact. energy: -1.394 local terms energy: -153.880764 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -419.563591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.563591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.563591 (E_RNA) where: Base-Base interactions energy: -288.968 where: short stacking energy: -102.424 Base-Backbone interact. energy: 2.446 local terms energy: -133.040976 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -371.475856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.475856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.475856 (E_RNA) where: Base-Base interactions energy: -250.120 where: short stacking energy: -98.748 Base-Backbone interact. energy: 1.226 local terms energy: -122.591559 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -16.526 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: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -368.098282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.098282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.098282 (E_RNA) where: Base-Base interactions energy: -248.135 where: short stacking energy: -106.180 Base-Backbone interact. energy: -0.280 local terms energy: -121.616000 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -250.186425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.186425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.186425 (E_RNA) where: Base-Base interactions energy: -141.650 where: short stacking energy: -64.199 Base-Backbone interact. energy: -0.293 local terms energy: -108.243994 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -9.162 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: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -252.659812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.659812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.659812 (E_RNA) where: Base-Base interactions energy: -152.246 where: short stacking energy: -65.980 Base-Backbone interact. energy: -1.026 local terms energy: -100.247965 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -212.357451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.357451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.357451 (E_RNA) where: Base-Base interactions energy: -108.325 where: short stacking energy: -68.176 Base-Backbone interact. energy: -1.099 local terms energy: -102.933909 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -191.738404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.738404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.738404 (E_RNA) where: Base-Base interactions energy: -104.362 where: short stacking energy: -50.777 Base-Backbone interact. energy: -0.912 local terms energy: -86.463631 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -2.386 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: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -122.609177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.609177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.609177 (E_RNA) where: Base-Base interactions energy: -54.108 where: short stacking energy: -20.482 Base-Backbone interact. energy: -0.803 local terms energy: -67.698348 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -4.663 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: 4.274 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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -431.270381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.270381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.270381 (E_RNA) where: Base-Base interactions energy: -286.467 where: short stacking energy: -124.540 Base-Backbone interact. energy: -0.862 local terms energy: -143.940940 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -451.512500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.512500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.512500 (E_RNA) where: Base-Base interactions energy: -306.896 where: short stacking energy: -130.512 Base-Backbone interact. energy: -1.118 local terms energy: -143.498628 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -418.974417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.974417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.974417 (E_RNA) where: Base-Base interactions energy: -284.490 where: short stacking energy: -114.163 Base-Backbone interact. energy: -0.337 local terms energy: -134.147191 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -33.703 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: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -368.208563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.208563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.208563 (E_RNA) where: Base-Base interactions energy: -242.281 where: short stacking energy: -97.758 Base-Backbone interact. energy: -0.675 local terms energy: -125.252380 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -376.913382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.913382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.913382 (E_RNA) where: Base-Base interactions energy: -244.700 where: short stacking energy: -98.748 Base-Backbone interact. energy: 0.213 local terms energy: -132.425950 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -236.575998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.575998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.575998 (E_RNA) where: Base-Base interactions energy: -141.853 where: short stacking energy: -67.085 Base-Backbone interact. energy: -0.571 local terms energy: -94.152105 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -11.174 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: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -260.677282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.677282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.677282 (E_RNA) where: Base-Base interactions energy: -151.999 where: short stacking energy: -72.615 Base-Backbone interact. energy: -0.263 local terms energy: -108.415605 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -15.741 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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -226.070866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.070866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.070866 (E_RNA) where: Base-Base interactions energy: -131.749 where: short stacking energy: -55.330 Base-Backbone interact. energy: -0.819 local terms energy: -93.502275 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -178.572033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.572033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.572033 (E_RNA) where: Base-Base interactions energy: -96.832 where: short stacking energy: -46.870 Base-Backbone interact. energy: 0.190 local terms energy: -81.949495 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -125.379807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.379807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.379807 (E_RNA) where: Base-Base interactions energy: -37.418 where: short stacking energy: -28.305 Base-Backbone interact. energy: 0.390 local terms energy: -88.351260 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -448.076560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.076560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.076560 (E_RNA) where: Base-Base interactions energy: -308.402 where: short stacking energy: -132.142 Base-Backbone interact. energy: -1.941 local terms energy: -137.733307 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -39.640 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: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -445.326695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.326695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.326695 (E_RNA) where: Base-Base interactions energy: -297.617 where: short stacking energy: -135.453 Base-Backbone interact. energy: -0.787 local terms energy: -146.923021 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -421.511772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.511772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.511772 (E_RNA) where: Base-Base interactions energy: -279.353 where: short stacking energy: -117.578 Base-Backbone interact. energy: -0.033 local terms energy: -142.126493 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -369.251113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.251113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.251113 (E_RNA) where: Base-Base interactions energy: -232.088 where: short stacking energy: -98.782 Base-Backbone interact. energy: -2.371 local terms energy: -134.792878 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -378.406292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.406292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.406292 (E_RNA) where: Base-Base interactions energy: -247.242 where: short stacking energy: -98.544 Base-Backbone interact. energy: -0.176 local terms energy: -130.988407 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -28.811 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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -247.510001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.510001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.510001 (E_RNA) where: Base-Base interactions energy: -143.305 where: short stacking energy: -65.820 Base-Backbone interact. energy: -0.447 local terms energy: -103.757931 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -8.502 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: 29 Temperature: 1.200000 Total energy: -282.592809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.592809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.592809 (E_RNA) where: Base-Base interactions energy: -158.328 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.462 local terms energy: -123.802929 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -17.767 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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -149.144777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.144777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.144777 (E_RNA) where: Base-Base interactions energy: -66.558 where: short stacking energy: -35.077 Base-Backbone interact. energy: -0.803 local terms energy: -81.793897 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: 3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -243.168808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.168808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.168808 (E_RNA) where: Base-Base interactions energy: -127.187 where: short stacking energy: -73.791 Base-Backbone interact. energy: -1.200 local terms energy: -114.782385 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -118.843422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.843422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.843422 (E_RNA) where: Base-Base interactions energy: -36.561 where: short stacking energy: -25.311 Base-Backbone interact. energy: -0.366 local terms energy: -82.089369 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: 3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -467.170552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.170552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.170552 (E_RNA) where: Base-Base interactions energy: -314.538 where: short stacking energy: -149.478 Base-Backbone interact. energy: 0.077 local terms energy: -152.709731 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -19.536 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: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -455.590373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.590373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.590373 (E_RNA) where: Base-Base interactions energy: -300.728 where: short stacking energy: -124.322 Base-Backbone interact. energy: 0.131 local terms energy: -154.993391 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -429.520809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.520809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.520809 (E_RNA) where: Base-Base interactions energy: -289.885 where: short stacking energy: -118.642 Base-Backbone interact. energy: -0.051 local terms energy: -139.584632 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -33.923 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: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -370.555203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.555203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.555203 (E_RNA) where: Base-Base interactions energy: -239.625 where: short stacking energy: -111.754 Base-Backbone interact. energy: -0.041 local terms energy: -130.889417 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -366.462895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.462895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.462895 (E_RNA) where: Base-Base interactions energy: -236.555 where: short stacking energy: -97.435 Base-Backbone interact. energy: -0.411 local terms energy: -129.497002 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -245.619361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.619361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.619361 (E_RNA) where: Base-Base interactions energy: -142.808 where: short stacking energy: -74.898 Base-Backbone interact. energy: -0.210 local terms energy: -102.601080 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -281.029868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.029868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.029868 (E_RNA) where: Base-Base interactions energy: -169.477 where: short stacking energy: -83.349 Base-Backbone interact. energy: -0.420 local terms energy: -111.132529 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -140.154038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.154038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.154038 (E_RNA) where: Base-Base interactions energy: -65.351 where: short stacking energy: -50.643 Base-Backbone interact. energy: -0.621 local terms energy: -74.182361 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -10.193 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: 1.396 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: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -207.356261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.356261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.356261 (E_RNA) where: Base-Base interactions energy: -120.289 where: short stacking energy: -56.517 Base-Backbone interact. energy: -0.822 local terms energy: -86.245495 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -139.763626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.763626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.763626 (E_RNA) where: Base-Base interactions energy: -57.176 where: short stacking energy: -36.957 Base-Backbone interact. energy: -0.611 local terms energy: -81.976884 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: 7.802 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: 31 Temperature: 0.900000 Total energy: -475.659593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.659593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.659593 (E_RNA) where: Base-Base interactions energy: -322.326 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.417 local terms energy: -152.916646 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.425 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: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -468.513557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.513557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.513557 (E_RNA) where: Base-Base interactions energy: -319.477 where: short stacking energy: -129.811 Base-Backbone interact. energy: -0.024 local terms energy: -149.012498 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -41.850 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: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -417.043858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.043858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.043858 (E_RNA) where: Base-Base interactions energy: -280.679 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.200 local terms energy: -137.462211 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -377.046386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.046386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.046386 (E_RNA) where: Base-Base interactions energy: -237.282 where: short stacking energy: -106.277 Base-Backbone interact. energy: -0.010 local terms energy: -139.754345 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -32.783 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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -366.360026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.360026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.360026 (E_RNA) where: Base-Base interactions energy: -237.081 where: short stacking energy: -109.397 Base-Backbone interact. energy: 1.233 local terms energy: -130.511830 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -31.135 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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -271.234324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.234324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.234324 (E_RNA) where: Base-Base interactions energy: -163.312 where: short stacking energy: -81.901 Base-Backbone interact. energy: 0.952 local terms energy: -108.873923 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -238.754731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.754731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.754731 (E_RNA) where: Base-Base interactions energy: -133.042 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.502 local terms energy: -105.210521 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -220.771249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.771249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.771249 (E_RNA) where: Base-Base interactions energy: -136.982 where: short stacking energy: -60.153 Base-Backbone interact. energy: -0.300 local terms energy: -84.630592 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -135.665581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.665581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.665581 (E_RNA) where: Base-Base interactions energy: -39.926 where: short stacking energy: -30.164 Base-Backbone interact. energy: 0.099 local terms energy: -97.359131 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: 2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -125.941649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.941649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.941649 (E_RNA) where: Base-Base interactions energy: -41.812 where: short stacking energy: -29.008 Base-Backbone interact. energy: -0.776 local terms energy: -83.353084 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: 1.347 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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -484.987540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.987540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.987540 (E_RNA) where: Base-Base interactions energy: -343.958 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.010 local terms energy: -141.019877 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -457.915830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.915830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.915830 (E_RNA) where: Base-Base interactions energy: -298.816 where: short stacking energy: -129.518 Base-Backbone interact. energy: -0.451 local terms energy: -158.649325 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -389.742663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.742663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.742663 (E_RNA) where: Base-Base interactions energy: -262.926 where: short stacking energy: -90.945 Base-Backbone interact. energy: -0.257 local terms energy: -126.559730 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -427.566196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.566196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.566196 (E_RNA) where: Base-Base interactions energy: -293.795 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.417 local terms energy: -133.353894 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.912 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: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -361.522777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.522777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.522777 (E_RNA) where: Base-Base interactions energy: -226.994 where: short stacking energy: -101.355 Base-Backbone interact. energy: 2.918 local terms energy: -137.446968 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -26.942 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: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -288.464562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.464562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.464562 (E_RNA) where: Base-Base interactions energy: -170.130 where: short stacking energy: -83.840 Base-Backbone interact. energy: -0.431 local terms energy: -117.903103 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -233.061758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.061758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.061758 (E_RNA) where: Base-Base interactions energy: -139.296 where: short stacking energy: -57.537 Base-Backbone interact. energy: -0.928 local terms energy: -92.837643 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -193.339800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.339800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.339800 (E_RNA) where: Base-Base interactions energy: -97.157 where: short stacking energy: -64.588 Base-Backbone interact. energy: -0.415 local terms energy: -95.767477 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -8.893 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: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -127.807788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.807788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.807788 (E_RNA) where: Base-Base interactions energy: -40.145 where: short stacking energy: -33.619 Base-Backbone interact. energy: 0.792 local terms energy: -88.454628 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: 4.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -128.691329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.691329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.691329 (E_RNA) where: Base-Base interactions energy: -52.947 where: short stacking energy: -47.256 Base-Backbone interact. energy: 0.291 local terms energy: -76.034919 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -8.622 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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -508.868069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.868069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.868069 (E_RNA) where: Base-Base interactions energy: -368.706 where: short stacking energy: -144.923 Base-Backbone interact. energy: 0.217 local terms energy: -140.378970 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -16.622 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: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -446.941559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.941559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.941559 (E_RNA) where: Base-Base interactions energy: -294.639 where: short stacking energy: -122.681 Base-Backbone interact. energy: -0.524 local terms energy: -151.778128 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -388.904768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.904768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.904768 (E_RNA) where: Base-Base interactions energy: -264.839 where: short stacking energy: -95.853 Base-Backbone interact. energy: -0.915 local terms energy: -123.352129 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -420.495257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.495257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.495257 (E_RNA) where: Base-Base interactions energy: -298.510 where: short stacking energy: -113.479 Base-Backbone interact. energy: 0.696 local terms energy: -122.681306 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -29.941 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: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -359.089403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.089403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.089403 (E_RNA) where: Base-Base interactions energy: -229.751 where: short stacking energy: -88.184 Base-Backbone interact. energy: 0.348 local terms energy: -129.687136 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -20.503 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: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -302.099265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.099265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.099265 (E_RNA) where: Base-Base interactions energy: -186.575 where: short stacking energy: -90.170 Base-Backbone interact. energy: -0.289 local terms energy: -115.235383 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -259.581176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.581176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.581176 (E_RNA) where: Base-Base interactions energy: -155.921 where: short stacking energy: -78.667 Base-Backbone interact. energy: -0.654 local terms energy: -103.006682 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -222.845147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.845147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.845147 (E_RNA) where: Base-Base interactions energy: -129.105 where: short stacking energy: -68.074 Base-Backbone interact. energy: -0.923 local terms energy: -92.816297 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -175.952609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.952609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.952609 (E_RNA) where: Base-Base interactions energy: -83.607 where: short stacking energy: -36.221 Base-Backbone interact. energy: -0.984 local terms energy: -91.361229 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -4.238 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: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -133.285840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.285840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.285840 (E_RNA) where: Base-Base interactions energy: -62.276 where: short stacking energy: -51.547 Base-Backbone interact. energy: -0.368 local terms energy: -70.641843 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -3.869 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: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -524.731931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.731931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.731931 (E_RNA) where: Base-Base interactions energy: -374.524 where: short stacking energy: -150.477 Base-Backbone interact. energy: 1.251 local terms energy: -151.458860 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -458.094691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.094691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.094691 (E_RNA) where: Base-Base interactions energy: -317.326 where: short stacking energy: -135.003 Base-Backbone interact. energy: -0.804 local terms energy: -140.041122 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -448.641134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.641134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.641134 (E_RNA) where: Base-Base interactions energy: -310.373 where: short stacking energy: -114.972 Base-Backbone interact. energy: 0.659 local terms energy: -138.927413 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -36.855 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: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -389.988266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.988266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.988266 (E_RNA) where: Base-Base interactions energy: -255.629 where: short stacking energy: -102.907 Base-Backbone interact. energy: -0.539 local terms energy: -133.820473 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -31.228 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: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -376.774549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.774549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.774549 (E_RNA) where: Base-Base interactions energy: -254.440 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.095 local terms energy: -122.239223 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -25.128 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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -288.682664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.682664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.682664 (E_RNA) where: Base-Base interactions energy: -180.790 where: short stacking energy: -84.833 Base-Backbone interact. energy: -0.707 local terms energy: -107.186024 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -245.907900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.907900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.907900 (E_RNA) where: Base-Base interactions energy: -139.624 where: short stacking energy: -75.041 Base-Backbone interact. energy: -0.735 local terms energy: -105.548826 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -12.756 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: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -265.481403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.481403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.481403 (E_RNA) where: Base-Base interactions energy: -177.088 where: short stacking energy: -82.642 Base-Backbone interact. energy: -0.236 local terms energy: -88.158138 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -143.932329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.932329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.932329 (E_RNA) where: Base-Base interactions energy: -67.934 where: short stacking energy: -30.670 Base-Backbone interact. energy: -1.391 local terms energy: -74.606952 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: 6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -163.479787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.479787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.479787 (E_RNA) where: Base-Base interactions energy: -72.630 where: short stacking energy: -40.761 Base-Backbone interact. energy: -0.426 local terms energy: -90.423966 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: 2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -518.195662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.195662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.195662 (E_RNA) where: Base-Base interactions energy: -375.139 where: short stacking energy: -143.503 Base-Backbone interact. energy: 2.153 local terms energy: -145.208775 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -469.452253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.452253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.452253 (E_RNA) where: Base-Base interactions energy: -331.477 where: short stacking energy: -125.933 Base-Backbone interact. energy: -0.212 local terms energy: -137.762893 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -36.308 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: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -441.221049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.221049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.221049 (E_RNA) where: Base-Base interactions energy: -298.294 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.584 local terms energy: -143.763539 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -367.960449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.960449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.960449 (E_RNA) where: Base-Base interactions energy: -248.235 where: short stacking energy: -103.663 Base-Backbone interact. energy: -0.134 local terms energy: -119.591225 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -391.383585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.383585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.383585 (E_RNA) where: Base-Base interactions energy: -260.965 where: short stacking energy: -125.269 Base-Backbone interact. energy: -0.232 local terms energy: -130.186087 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -299.699600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.699600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.699600 (E_RNA) where: Base-Base interactions energy: -186.957 where: short stacking energy: -94.314 Base-Backbone interact. energy: 0.487 local terms energy: -113.229392 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -229.080774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.080774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.080774 (E_RNA) where: Base-Base interactions energy: -121.218 where: short stacking energy: -69.484 Base-Backbone interact. energy: 0.149 local terms energy: -108.012345 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -342.662157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.662157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.662157 (E_RNA) where: Base-Base interactions energy: -226.437 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.790 local terms energy: -116.225993 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -132.144275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.144275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.144275 (E_RNA) where: Base-Base interactions energy: -53.349 where: short stacking energy: -26.506 Base-Backbone interact. energy: -0.681 local terms energy: -78.113335 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: 2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -188.420884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.420884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.420884 (E_RNA) where: Base-Base interactions energy: -94.911 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.283 local terms energy: -93.226923 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -16.211 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: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -514.937305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.937305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.937305 (E_RNA) where: Base-Base interactions energy: -372.625 where: short stacking energy: -142.838 Base-Backbone interact. energy: 1.471 local terms energy: -143.784047 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -40.956 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -457.462133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.462133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.462133 (E_RNA) where: Base-Base interactions energy: -318.890 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.368 local terms energy: -139.253082 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -447.723851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.723851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.723851 (E_RNA) where: Base-Base interactions energy: -313.705 where: short stacking energy: -130.435 Base-Backbone interact. energy: -1.702 local terms energy: -132.317406 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -351.523903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.523903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.523903 (E_RNA) where: Base-Base interactions energy: -234.845 where: short stacking energy: -86.312 Base-Backbone interact. energy: -0.349 local terms energy: -116.351939 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -389.615563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.615563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.615563 (E_RNA) where: Base-Base interactions energy: -250.669 where: short stacking energy: -117.800 Base-Backbone interact. energy: -0.256 local terms energy: -138.691289 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -36.712 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: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -291.623540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.623540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.623540 (E_RNA) where: Base-Base interactions energy: -188.756 where: short stacking energy: -83.587 Base-Backbone interact. energy: 1.470 local terms energy: -104.337158 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -355.307001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.307001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.307001 (E_RNA) where: Base-Base interactions energy: -233.802 where: short stacking energy: -100.402 Base-Backbone interact. energy: -0.210 local terms energy: -121.295280 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -197.312864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.312864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.312864 (E_RNA) where: Base-Base interactions energy: -110.241 where: short stacking energy: -61.099 Base-Backbone interact. energy: 2.326 local terms energy: -89.398468 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -133.642536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.642536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.642536 (E_RNA) where: Base-Base interactions energy: -53.974 where: short stacking energy: -32.672 Base-Backbone interact. energy: -0.564 local terms energy: -79.104547 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: 6.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -178.920369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.920369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.920369 (E_RNA) where: Base-Base interactions energy: -105.141 where: short stacking energy: -48.605 Base-Backbone interact. energy: 1.263 local terms energy: -75.042457 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -534.138218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.138218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.138218 (E_RNA) where: Base-Base interactions energy: -381.240 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.014 local terms energy: -152.883986 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -462.757689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.757689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.757689 (E_RNA) where: Base-Base interactions energy: -336.162 where: short stacking energy: -129.270 Base-Backbone interact. energy: 0.960 local terms energy: -130.665800 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -460.671893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.671893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.671893 (E_RNA) where: Base-Base interactions energy: -325.980 where: short stacking energy: -133.927 Base-Backbone interact. energy: 0.721 local terms energy: -135.412853 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -404.931576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.931576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.931576 (E_RNA) where: Base-Base interactions energy: -277.937 where: short stacking energy: -117.838 Base-Backbone interact. energy: -0.706 local terms energy: -126.288561 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -27.009 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: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -323.093021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.093021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.093021 (E_RNA) where: Base-Base interactions energy: -218.801 where: short stacking energy: -79.799 Base-Backbone interact. energy: -0.927 local terms energy: -103.365220 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -380.885474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.885474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.885474 (E_RNA) where: Base-Base interactions energy: -267.234 where: short stacking energy: -107.694 Base-Backbone interact. energy: -0.386 local terms energy: -113.266146 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -289.235485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.235485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.235485 (E_RNA) where: Base-Base interactions energy: -185.715 where: short stacking energy: -89.744 Base-Backbone interact. energy: -0.208 local terms energy: -103.312843 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -200.503611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.503611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.503611 (E_RNA) where: Base-Base interactions energy: -113.016 where: short stacking energy: -59.713 Base-Backbone interact. energy: -0.087 local terms energy: -87.400119 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -128.702342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.702342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.702342 (E_RNA) where: Base-Base interactions energy: -39.375 where: short stacking energy: -34.603 Base-Backbone interact. energy: -0.450 local terms energy: -88.876941 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: 0.273 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: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -160.462460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.462460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.462460 (E_RNA) where: Base-Base interactions energy: -71.703 where: short stacking energy: -45.770 Base-Backbone interact. energy: 0.612 local terms energy: -89.371561 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -533.369310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.369310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.369310 (E_RNA) where: Base-Base interactions energy: -374.439 where: short stacking energy: -147.018 Base-Backbone interact. energy: -0.007 local terms energy: -158.923110 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -41.161 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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -470.653031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.653031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.653031 (E_RNA) where: Base-Base interactions energy: -337.746 where: short stacking energy: -126.473 Base-Backbone interact. energy: -0.256 local terms energy: -132.651313 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -427.496991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.496991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.496991 (E_RNA) where: Base-Base interactions energy: -293.345 where: short stacking energy: -130.999 Base-Backbone interact. energy: -0.764 local terms energy: -133.388001 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -16.996 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: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -444.722822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.722822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.722822 (E_RNA) where: Base-Base interactions energy: -309.718 where: short stacking energy: -132.422 Base-Backbone interact. energy: -0.533 local terms energy: -134.472507 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -397.894536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.894536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.894536 (E_RNA) where: Base-Base interactions energy: -278.893 where: short stacking energy: -117.633 Base-Backbone interact. energy: 0.339 local terms energy: -119.339990 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -309.609884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.609884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.609884 (E_RNA) where: Base-Base interactions energy: -196.092 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.701 local terms energy: -112.816986 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -270.026229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.026229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.026229 (E_RNA) where: Base-Base interactions energy: -163.266 where: short stacking energy: -74.825 Base-Backbone interact. energy: 1.169 local terms energy: -107.928606 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -207.032503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.032503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.032503 (E_RNA) where: Base-Base interactions energy: -101.909 where: short stacking energy: -46.475 Base-Backbone interact. energy: -0.644 local terms energy: -104.694821 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -10.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -186.121115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.121115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.121115 (E_RNA) where: Base-Base interactions energy: -96.597 where: short stacking energy: -59.197 Base-Backbone interact. energy: -0.284 local terms energy: -89.240127 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -139.264631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.264631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.264631 (E_RNA) where: Base-Base interactions energy: -52.909 where: short stacking energy: -44.194 Base-Backbone interact. energy: -0.223 local terms energy: -86.132619 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: 0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -531.574353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.574353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.574353 (E_RNA) where: Base-Base interactions energy: -373.413 where: short stacking energy: -141.578 Base-Backbone interact. energy: -0.056 local terms energy: -158.105832 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -467.129140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.129140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.129140 (E_RNA) where: Base-Base interactions energy: -331.794 where: short stacking energy: -125.338 Base-Backbone interact. energy: -0.640 local terms energy: -135.836798 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -454.201727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.201727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.201727 (E_RNA) where: Base-Base interactions energy: -318.570 where: short stacking energy: -117.965 Base-Backbone interact. energy: -0.628 local terms energy: -135.135692 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -424.389925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.389925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.389925 (E_RNA) where: Base-Base interactions energy: -280.218 where: short stacking energy: -117.592 Base-Backbone interact. energy: -0.027 local terms energy: -144.145523 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -421.156997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.156997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.156997 (E_RNA) where: Base-Base interactions energy: -300.874 where: short stacking energy: -124.500 Base-Backbone interact. energy: -0.428 local terms energy: -119.855181 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -297.113573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.113573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.113573 (E_RNA) where: Base-Base interactions energy: -184.748 where: short stacking energy: -90.133 Base-Backbone interact. energy: -0.472 local terms energy: -111.894120 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -286.899114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.899114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.899114 (E_RNA) where: Base-Base interactions energy: -194.018 where: short stacking energy: -82.763 Base-Backbone interact. energy: -1.322 local terms energy: -93.306823 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -207.740610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.740610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.740610 (E_RNA) where: Base-Base interactions energy: -106.287 where: short stacking energy: -56.473 Base-Backbone interact. energy: -0.224 local terms energy: -101.229390 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -207.161297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.161297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.161297 (E_RNA) where: Base-Base interactions energy: -103.785 where: short stacking energy: -62.381 Base-Backbone interact. energy: 1.875 local terms energy: -105.467075 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -11.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -123.505400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.505400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.505400 (E_RNA) where: Base-Base interactions energy: -50.478 where: short stacking energy: -35.054 Base-Backbone interact. energy: -0.940 local terms energy: -72.087191 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: 1.793 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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -466.370539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.370539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.370539 (E_RNA) where: Base-Base interactions energy: -320.282 where: short stacking energy: -121.741 Base-Backbone interact. energy: -0.130 local terms energy: -145.957964 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -507.943539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.943539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.943539 (E_RNA) where: Base-Base interactions energy: -360.471 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.041 local terms energy: -147.431803 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -460.275050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.275050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.275050 (E_RNA) where: Base-Base interactions energy: -329.205 where: short stacking energy: -130.801 Base-Backbone interact. energy: -0.327 local terms energy: -130.743308 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -405.801812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.801812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.801812 (E_RNA) where: Base-Base interactions energy: -283.808 where: short stacking energy: -115.142 Base-Backbone interact. energy: -0.440 local terms energy: -121.554048 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -436.594991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.594991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.594991 (E_RNA) where: Base-Base interactions energy: -304.741 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.146 local terms energy: -131.708189 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -289.931704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.931704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.931704 (E_RNA) where: Base-Base interactions energy: -179.268 where: short stacking energy: -89.817 Base-Backbone interact. energy: -0.248 local terms energy: -110.416134 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -293.767586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.767586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.767586 (E_RNA) where: Base-Base interactions energy: -190.747 where: short stacking energy: -70.622 Base-Backbone interact. energy: -2.539 local terms energy: -100.481581 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -6.838 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: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -219.301619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.301619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.301619 (E_RNA) where: Base-Base interactions energy: -126.509 where: short stacking energy: -56.876 Base-Backbone interact. energy: 0.090 local terms energy: -94.132623 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -205.315904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.315904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.315904 (E_RNA) where: Base-Base interactions energy: -112.240 where: short stacking energy: -62.976 Base-Backbone interact. energy: -0.641 local terms energy: -93.517868 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -7.470 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -137.950721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.950721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.950721 (E_RNA) where: Base-Base interactions energy: -52.287 where: short stacking energy: -42.816 Base-Backbone interact. energy: 0.256 local terms energy: -85.919064 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -476.160460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.160460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.160460 (E_RNA) where: Base-Base interactions energy: -341.161 where: short stacking energy: -129.694 Base-Backbone interact. energy: 0.184 local terms energy: -135.420049 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -536.683954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.683954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.683954 (E_RNA) where: Base-Base interactions energy: -384.355 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.005 local terms energy: -152.323486 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -46.647 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: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -466.986215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.986215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.986215 (E_RNA) where: Base-Base interactions energy: -322.838 where: short stacking energy: -130.233 Base-Backbone interact. energy: -0.373 local terms energy: -143.775019 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -436.313814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.313814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.313814 (E_RNA) where: Base-Base interactions energy: -291.293 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.133 local terms energy: -144.887046 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -37.391 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -418.520649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.520649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.520649 (E_RNA) where: Base-Base interactions energy: -285.759 where: short stacking energy: -116.288 Base-Backbone interact. energy: 0.353 local terms energy: -133.114864 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -19.035 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: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -282.747590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.747590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.747590 (E_RNA) where: Base-Base interactions energy: -177.109 where: short stacking energy: -86.424 Base-Backbone interact. energy: -0.593 local terms energy: -105.045593 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -13.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -295.491963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.491963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.491963 (E_RNA) where: Base-Base interactions energy: -190.257 where: short stacking energy: -80.056 Base-Backbone interact. energy: -0.776 local terms energy: -104.458454 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -16.781 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: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -238.836445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.836445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.836445 (E_RNA) where: Base-Base interactions energy: -147.594 where: short stacking energy: -51.823 Base-Backbone interact. energy: -0.875 local terms energy: -90.367463 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -5.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -213.383833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.383833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.383833 (E_RNA) where: Base-Base interactions energy: -121.063 where: short stacking energy: -61.087 Base-Backbone interact. energy: 1.263 local terms energy: -93.583846 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -156.522665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.522665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.522665 (E_RNA) where: Base-Base interactions energy: -80.441 where: short stacking energy: -49.334 Base-Backbone interact. energy: -0.174 local terms energy: -75.907518 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -557.044144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.044144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.044144 (E_RNA) where: Base-Base interactions energy: -400.001 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.015 local terms energy: -157.027983 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -469.200426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.200426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.200426 (E_RNA) where: Base-Base interactions energy: -337.319 where: short stacking energy: -127.129 Base-Backbone interact. energy: 1.004 local terms energy: -132.885319 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -465.319391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.319391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.319391 (E_RNA) where: Base-Base interactions energy: -324.335 where: short stacking energy: -137.496 Base-Backbone interact. energy: -0.486 local terms energy: -140.498201 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -456.563016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.563016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.563016 (E_RNA) where: Base-Base interactions energy: -320.110 where: short stacking energy: -123.165 Base-Backbone interact. energy: -0.209 local terms energy: -136.244440 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -31.639 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -414.509416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.509416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.509416 (E_RNA) where: Base-Base interactions energy: -282.263 where: short stacking energy: -112.594 Base-Backbone interact. energy: 0.589 local terms energy: -132.834971 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -279.783425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.783425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.783425 (E_RNA) where: Base-Base interactions energy: -177.371 where: short stacking energy: -81.863 Base-Backbone interact. energy: 0.184 local terms energy: -102.596441 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -289.629073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.629073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.629073 (E_RNA) where: Base-Base interactions energy: -187.075 where: short stacking energy: -78.041 Base-Backbone interact. energy: 2.760 local terms energy: -105.314314 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -11.841 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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -206.503564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.503564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.503564 (E_RNA) where: Base-Base interactions energy: -112.183 where: short stacking energy: -53.984 Base-Backbone interact. energy: -0.490 local terms energy: -93.831077 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -193.999180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.999180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.999180 (E_RNA) where: Base-Base interactions energy: -120.117 where: short stacking energy: -51.007 Base-Backbone interact. energy: 0.058 local terms energy: -73.940545 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -129.584141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.584141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.584141 (E_RNA) where: Base-Base interactions energy: -48.590 where: short stacking energy: -30.374 Base-Backbone interact. energy: -1.022 local terms energy: -79.972907 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: 4.186 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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -548.897610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.897610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.897610 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.774 local terms energy: -148.707192 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -472.289010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.289010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.289010 (E_RNA) where: Base-Base interactions energy: -344.004 where: short stacking energy: -132.960 Base-Backbone interact. energy: -0.084 local terms energy: -128.200742 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -454.918132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.918132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.918132 (E_RNA) where: Base-Base interactions energy: -324.443 where: short stacking energy: -116.089 Base-Backbone interact. energy: -0.616 local terms energy: -129.858645 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -19.479 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -414.824042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.824042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.824042 (E_RNA) where: Base-Base interactions energy: -286.809 where: short stacking energy: -116.978 Base-Backbone interact. energy: 0.395 local terms energy: -128.410409 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -416.747120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.747120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.747120 (E_RNA) where: Base-Base interactions energy: -287.664 where: short stacking energy: -113.185 Base-Backbone interact. energy: -0.248 local terms energy: -128.835404 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -29.246 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: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -303.356784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.356784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.356784 (E_RNA) where: Base-Base interactions energy: -198.791 where: short stacking energy: -97.535 Base-Backbone interact. energy: 1.397 local terms energy: -106.292773 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -275.006377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.006377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.006377 (E_RNA) where: Base-Base interactions energy: -160.413 where: short stacking energy: -65.001 Base-Backbone interact. energy: -0.590 local terms energy: -114.003469 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -198.467661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.467661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.467661 (E_RNA) where: Base-Base interactions energy: -96.115 where: short stacking energy: -45.774 Base-Backbone interact. energy: -0.075 local terms energy: -102.277591 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -153.929135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.929135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.929135 (E_RNA) where: Base-Base interactions energy: -51.750 where: short stacking energy: -38.571 Base-Backbone interact. energy: -0.559 local terms energy: -101.619789 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -2.475 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -134.251349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.251349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.251349 (E_RNA) where: Base-Base interactions energy: -43.814 where: short stacking energy: -30.821 Base-Backbone interact. energy: -1.993 local terms energy: -88.444847 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: 1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -556.226650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.226650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226650 (E_RNA) where: Base-Base interactions energy: -395.845 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.049 local terms energy: -161.332883 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -490.499766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.499766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.499766 (E_RNA) where: Base-Base interactions energy: -330.285 where: short stacking energy: -146.732 Base-Backbone interact. energy: 0.076 local terms energy: -160.291248 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -459.408309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.408309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.408309 (E_RNA) where: Base-Base interactions energy: -326.785 where: short stacking energy: -123.119 Base-Backbone interact. energy: -0.940 local terms energy: -131.682431 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -412.292286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.292286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.292286 (E_RNA) where: Base-Base interactions energy: -272.254 where: short stacking energy: -109.066 Base-Backbone interact. energy: -0.313 local terms energy: -139.724883 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -31.513 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: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -422.662127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.662127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.662127 (E_RNA) where: Base-Base interactions energy: -281.459 where: short stacking energy: -117.566 Base-Backbone interact. energy: 0.365 local terms energy: -141.568256 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -308.191705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.191705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.191705 (E_RNA) where: Base-Base interactions energy: -202.514 where: short stacking energy: -102.833 Base-Backbone interact. energy: -0.797 local terms energy: -104.880469 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -20.495 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: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -257.111225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.111225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.111225 (E_RNA) where: Base-Base interactions energy: -164.509 where: short stacking energy: -67.442 Base-Backbone interact. energy: 0.859 local terms energy: -93.461505 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -236.039010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.039010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.039010 (E_RNA) where: Base-Base interactions energy: -140.363 where: short stacking energy: -62.051 Base-Backbone interact. energy: 0.059 local terms energy: -95.735083 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -126.276947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.276947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.276947 (E_RNA) where: Base-Base interactions energy: -48.631 where: short stacking energy: -44.780 Base-Backbone interact. energy: -0.382 local terms energy: -77.578724 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -179.199901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.199901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.199901 (E_RNA) where: Base-Base interactions energy: -102.939 where: short stacking energy: -40.084 Base-Backbone interact. energy: -0.772 local terms energy: -75.488858 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -5.282 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: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -575.019875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.019875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.019875 (E_RNA) where: Base-Base interactions energy: -405.640 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.005 local terms energy: -169.623707 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -472.332177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.332177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.332177 (E_RNA) where: Base-Base interactions energy: -325.227 where: short stacking energy: -139.281 Base-Backbone interact. energy: 0.775 local terms energy: -147.879602 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -39.214 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -449.525915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.525915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.525915 (E_RNA) where: Base-Base interactions energy: -316.508 where: short stacking energy: -111.781 Base-Backbone interact. energy: 2.141 local terms energy: -135.158985 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -26.751 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -437.930903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.930903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.930903 (E_RNA) where: Base-Base interactions energy: -299.759 where: short stacking energy: -124.150 Base-Backbone interact. energy: -0.191 local terms energy: -137.980914 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -20.060 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -404.861215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.861215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.861215 (E_RNA) where: Base-Base interactions energy: -277.300 where: short stacking energy: -107.378 Base-Backbone interact. energy: -0.830 local terms energy: -126.731430 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -24.936 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: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -331.194942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.194942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.194942 (E_RNA) where: Base-Base interactions energy: -210.705 where: short stacking energy: -103.329 Base-Backbone interact. energy: -1.161 local terms energy: -119.328916 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -261.171510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.171510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.171510 (E_RNA) where: Base-Base interactions energy: -161.508 where: short stacking energy: -72.542 Base-Backbone interact. energy: -0.543 local terms energy: -99.121022 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -197.447724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.447724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.447724 (E_RNA) where: Base-Base interactions energy: -105.346 where: short stacking energy: -56.782 Base-Backbone interact. energy: -0.431 local terms energy: -91.670889 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: 0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -130.995708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.995708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.995708 (E_RNA) where: Base-Base interactions energy: -48.376 where: short stacking energy: -42.568 Base-Backbone interact. energy: -0.847 local terms energy: -81.772735 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: 4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -184.494177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.494177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.494177 (E_RNA) where: Base-Base interactions energy: -101.266 where: short stacking energy: -55.136 Base-Backbone interact. energy: -1.203 local terms energy: -82.025506 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -4.309 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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -573.096241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.096241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.096241 (E_RNA) where: Base-Base interactions energy: -407.162 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.002 local terms energy: -166.137565 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.222 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: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -472.866329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.866329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.866329 (E_RNA) where: Base-Base interactions energy: -331.829 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.032 local terms energy: -141.005915 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -36.458 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -472.647551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.647551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.647551 (E_RNA) where: Base-Base interactions energy: -332.803 where: short stacking energy: -126.161 Base-Backbone interact. energy: 0.018 local terms energy: -140.000969 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -426.812118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.812118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.812118 (E_RNA) where: Base-Base interactions energy: -288.178 where: short stacking energy: -120.181 Base-Backbone interact. energy: -0.029 local terms energy: -138.605154 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -37.225 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: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -401.094356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.094356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.094356 (E_RNA) where: Base-Base interactions energy: -270.590 where: short stacking energy: -111.791 Base-Backbone interact. energy: 0.370 local terms energy: -130.875164 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -19.554 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -321.219475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.219475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.219475 (E_RNA) where: Base-Base interactions energy: -205.237 where: short stacking energy: -98.590 Base-Backbone interact. energy: -0.599 local terms energy: -115.383253 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -19.041 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: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -271.202101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.202101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.202101 (E_RNA) where: Base-Base interactions energy: -160.915 where: short stacking energy: -65.585 Base-Backbone interact. energy: 0.723 local terms energy: -111.010593 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -223.108183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.108183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.108183 (E_RNA) where: Base-Base interactions energy: -137.650 where: short stacking energy: -51.537 Base-Backbone interact. energy: -1.081 local terms energy: -84.376495 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -152.579696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.579696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.579696 (E_RNA) where: Base-Base interactions energy: -72.075 where: short stacking energy: -51.630 Base-Backbone interact. energy: -0.250 local terms energy: -80.254094 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -141.923610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.923610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.923610 (E_RNA) where: Base-Base interactions energy: -65.289 where: short stacking energy: -49.399 Base-Backbone interact. energy: -0.174 local terms energy: -79.372401 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -570.210253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.210253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.210253 (E_RNA) where: Base-Base interactions energy: -398.471 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.006 local terms energy: -172.313588 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -28.948 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: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -489.954210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.954210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.954210 (E_RNA) where: Base-Base interactions energy: -343.660 where: short stacking energy: -110.752 Base-Backbone interact. energy: -1.073 local terms energy: -145.221430 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -36.341 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -450.082938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.082938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.082938 (E_RNA) where: Base-Base interactions energy: -309.026 where: short stacking energy: -133.951 Base-Backbone interact. energy: -0.337 local terms energy: -140.720284 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -40.893 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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -416.833514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.833514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.833514 (E_RNA) where: Base-Base interactions energy: -281.248 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.715 local terms energy: -134.870696 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -424.011467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.011467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.011467 (E_RNA) where: Base-Base interactions energy: -284.965 where: short stacking energy: -121.305 Base-Backbone interact. energy: -0.007 local terms energy: -139.412631 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -332.444348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.444348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.444348 (E_RNA) where: Base-Base interactions energy: -211.708 where: short stacking energy: -94.402 Base-Backbone interact. energy: -0.168 local terms energy: -120.568444 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -18.464 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: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -265.972201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.972201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.972201 (E_RNA) where: Base-Base interactions energy: -167.052 where: short stacking energy: -67.866 Base-Backbone interact. energy: -0.492 local terms energy: -98.427782 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -234.362139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.362139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.362139 (E_RNA) where: Base-Base interactions energy: -137.254 where: short stacking energy: -74.560 Base-Backbone interact. energy: -0.644 local terms energy: -96.463916 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -17.377 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: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -127.644669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.644669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.644669 (E_RNA) where: Base-Base interactions energy: -46.809 where: short stacking energy: -45.867 Base-Backbone interact. energy: 0.025 local terms energy: -80.860694 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: 3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -131.191320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.191320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.191320 (E_RNA) where: Base-Base interactions energy: -61.045 where: short stacking energy: -28.937 Base-Backbone interact. energy: 0.023 local terms energy: -72.260236 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: 8.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -567.179056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.179056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.179056 (E_RNA) where: Base-Base interactions energy: -403.971 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.323 local terms energy: -162.885477 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -482.041663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.041663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.041663 (E_RNA) where: Base-Base interactions energy: -345.717 where: short stacking energy: -124.654 Base-Backbone interact. energy: 2.717 local terms energy: -139.041451 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -461.611529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.611529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.611529 (E_RNA) where: Base-Base interactions energy: -315.348 where: short stacking energy: -129.985 Base-Backbone interact. energy: 0.082 local terms energy: -146.345210 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -404.585260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.585260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.585260 (E_RNA) where: Base-Base interactions energy: -279.588 where: short stacking energy: -115.943 Base-Backbone interact. energy: -0.232 local terms energy: -124.764711 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -407.166467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.166467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.166467 (E_RNA) where: Base-Base interactions energy: -284.639 where: short stacking energy: -116.581 Base-Backbone interact. energy: -0.261 local terms energy: -122.266035 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -307.066567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.066567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.066567 (E_RNA) where: Base-Base interactions energy: -202.611 where: short stacking energy: -84.613 Base-Backbone interact. energy: -0.524 local terms energy: -103.931670 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -244.637988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.637988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.637988 (E_RNA) where: Base-Base interactions energy: -132.575 where: short stacking energy: -79.911 Base-Backbone interact. energy: -1.075 local terms energy: -111.282347 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -259.968394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.968394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.968394 (E_RNA) where: Base-Base interactions energy: -165.653 where: short stacking energy: -67.739 Base-Backbone interact. energy: -0.768 local terms energy: -93.547863 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -7.758 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: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -134.668171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.668171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.668171 (E_RNA) where: Base-Base interactions energy: -47.943 where: short stacking energy: -35.175 Base-Backbone interact. energy: -0.355 local terms energy: -88.099871 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -125.580339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.580339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.580339 (E_RNA) where: Base-Base interactions energy: -49.135 where: short stacking energy: -43.471 Base-Backbone interact. energy: -0.368 local terms energy: -76.076604 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: 0.823 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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -572.411825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.411825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.411825 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.070 local terms energy: -161.583131 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -50.633 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: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -472.015883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.015883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.015883 (E_RNA) where: Base-Base interactions energy: -333.229 where: short stacking energy: -149.006 Base-Backbone interact. energy: 0.201 local terms energy: -138.988783 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -481.462939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.462939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.462939 (E_RNA) where: Base-Base interactions energy: -336.504 where: short stacking energy: -121.453 Base-Backbone interact. energy: -0.580 local terms energy: -144.378639 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -33.962 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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -431.645624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.645624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.645624 (E_RNA) where: Base-Base interactions energy: -294.458 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.086 local terms energy: -138.277986 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -395.772297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.772297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.772297 (E_RNA) where: Base-Base interactions energy: -280.584 where: short stacking energy: -109.363 Base-Backbone interact. energy: 0.953 local terms energy: -116.141819 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -27.207 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: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -355.578116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.578116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.578116 (E_RNA) where: Base-Base interactions energy: -235.142 where: short stacking energy: -103.625 Base-Backbone interact. energy: 1.614 local terms energy: -122.050898 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -231.794970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.794970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.794970 (E_RNA) where: Base-Base interactions energy: -130.006 where: short stacking energy: -74.080 Base-Backbone interact. energy: -0.512 local terms energy: -101.276294 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -253.412415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.412415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.412415 (E_RNA) where: Base-Base interactions energy: -155.573 where: short stacking energy: -71.935 Base-Backbone interact. energy: -0.665 local terms energy: -97.174220 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -129.176591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.176591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.176591 (E_RNA) where: Base-Base interactions energy: -43.851 where: short stacking energy: -37.044 Base-Backbone interact. energy: 1.130 local terms energy: -86.455019 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -0.630 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -120.941206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.941206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.941206 (E_RNA) where: Base-Base interactions energy: -40.302 where: short stacking energy: -35.970 Base-Backbone interact. energy: 2.308 local terms energy: -82.946967 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -18.474 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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -566.107434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.107434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.107434 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.002 local terms energy: -161.448644 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -25.569 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -464.507926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.507926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.507926 (E_RNA) where: Base-Base interactions energy: -327.774 where: short stacking energy: -138.166 Base-Backbone interact. energy: -1.140 local terms energy: -135.593279 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -465.481162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.481162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.481162 (E_RNA) where: Base-Base interactions energy: -314.843 where: short stacking energy: -125.814 Base-Backbone interact. energy: -0.366 local terms energy: -150.904867 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -463.044947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.044947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.044947 (E_RNA) where: Base-Base interactions energy: -328.929 where: short stacking energy: -119.210 Base-Backbone interact. energy: 3.248 local terms energy: -137.363359 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -405.042777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.042777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.042777 (E_RNA) where: Base-Base interactions energy: -276.315 where: short stacking energy: -113.406 Base-Backbone interact. energy: -0.048 local terms energy: -128.680364 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -314.002362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.002362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.002362 (E_RNA) where: Base-Base interactions energy: -204.166 where: short stacking energy: -89.765 Base-Backbone interact. energy: -1.181 local terms energy: -108.655372 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -18.004 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: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -303.443224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.443224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.443224 (E_RNA) where: Base-Base interactions energy: -220.637 where: short stacking energy: -85.313 Base-Backbone interact. energy: -0.902 local terms energy: -81.903912 where: bonds (distance) C4'-P energy: -9.667 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -238.859221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.859221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.859221 (E_RNA) where: Base-Base interactions energy: -131.831 where: short stacking energy: -62.546 Base-Backbone interact. energy: 0.868 local terms energy: -107.896117 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -137.367290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.367290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.367290 (E_RNA) where: Base-Base interactions energy: -50.147 where: short stacking energy: -37.125 Base-Backbone interact. energy: -0.400 local terms energy: -86.820020 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: 1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -132.232238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.232238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.232238 (E_RNA) where: Base-Base interactions energy: -53.125 where: short stacking energy: -35.572 Base-Backbone interact. energy: -1.332 local terms energy: -78.759486 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: 5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -571.515301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.515301 (E_RNA) where: Base-Base interactions energy: -411.470 where: short stacking energy: -170.132 Base-Backbone interact. energy: 1.346 local terms energy: -161.390481 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -51.693 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -466.373629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.373629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.373629 (E_RNA) where: Base-Base interactions energy: -320.477 where: short stacking energy: -125.441 Base-Backbone interact. energy: -0.233 local terms energy: -145.663400 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -472.114026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.114026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.114026 (E_RNA) where: Base-Base interactions energy: -324.223 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.009 local terms energy: -148.498098 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -454.980563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.980563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.980563 (E_RNA) where: Base-Base interactions energy: -318.650 where: short stacking energy: -116.342 Base-Backbone interact. energy: 0.515 local terms energy: -136.845716 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -393.854646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.854646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.854646 (E_RNA) where: Base-Base interactions energy: -271.039 where: short stacking energy: -110.738 Base-Backbone interact. energy: -0.154 local terms energy: -122.661558 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -33.825 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: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -277.854057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.854057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.854057 (E_RNA) where: Base-Base interactions energy: -174.949 where: short stacking energy: -86.698 Base-Backbone interact. energy: -0.252 local terms energy: -102.652628 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -17.454 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -326.498327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.498327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.498327 (E_RNA) where: Base-Base interactions energy: -206.774 where: short stacking energy: -95.492 Base-Backbone interact. energy: -0.776 local terms energy: -118.948181 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -220.619280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.619280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.619280 (E_RNA) where: Base-Base interactions energy: -134.694 where: short stacking energy: -70.743 Base-Backbone interact. energy: -0.475 local terms energy: -85.450447 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -12.576 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: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -153.450768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.450768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.450768 (E_RNA) where: Base-Base interactions energy: -73.310 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.615 local terms energy: -79.526468 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: 4.138 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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -123.477907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.477907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.477907 (E_RNA) where: Base-Base interactions energy: -46.902 where: short stacking energy: -36.293 Base-Backbone interact. energy: -1.113 local terms energy: -75.462843 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -567.895607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.895607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.895607 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.480 local terms energy: -168.773473 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -24.223 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: 52 Temperature: 0.950000 Total energy: -469.549837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.549837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.549837 (E_RNA) where: Base-Base interactions energy: -310.790 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.353 local terms energy: -158.407587 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -41.091 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -465.574152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.574152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.574152 (E_RNA) where: Base-Base interactions energy: -333.978 where: short stacking energy: -123.431 Base-Backbone interact. energy: -0.356 local terms energy: -133.323079 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -484.732490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.732490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.732490 (E_RNA) where: Base-Base interactions energy: -346.160 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.577 local terms energy: -137.995436 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -20.274 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: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -394.866287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.866287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.866287 (E_RNA) where: Base-Base interactions energy: -264.902 where: short stacking energy: -104.104 Base-Backbone interact. energy: -0.216 local terms energy: -129.748314 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -21.583 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: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -280.334144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.334144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.334144 (E_RNA) where: Base-Base interactions energy: -175.881 where: short stacking energy: -74.225 Base-Backbone interact. energy: -0.755 local terms energy: -103.697694 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -323.458385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.458385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.458385 (E_RNA) where: Base-Base interactions energy: -212.053 where: short stacking energy: -105.124 Base-Backbone interact. energy: -0.539 local terms energy: -111.055524 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -222.867728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.867728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.867728 (E_RNA) where: Base-Base interactions energy: -123.875 where: short stacking energy: -61.632 Base-Backbone interact. energy: -0.020 local terms energy: -101.595278 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -152.369186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.369186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.369186 (E_RNA) where: Base-Base interactions energy: -63.809 where: short stacking energy: -45.350 Base-Backbone interact. energy: -0.312 local terms energy: -88.247817 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -0.785 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: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -135.806672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.806672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.806672 (E_RNA) where: Base-Base interactions energy: -65.551 where: short stacking energy: -32.379 Base-Backbone interact. energy: 0.941 local terms energy: -71.196841 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -3.355 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -564.943557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.943557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943557 (E_RNA) where: Base-Base interactions energy: -402.266 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.014 local terms energy: -162.663420 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -474.087780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.087780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.087780 (E_RNA) where: Base-Base interactions energy: -319.714 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.024 local terms energy: -154.350525 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -475.321179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.321179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.321179 (E_RNA) where: Base-Base interactions energy: -336.511 where: short stacking energy: -126.576 Base-Backbone interact. energy: -1.169 local terms energy: -138.001365 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -488.118565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.118565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.118565 (E_RNA) where: Base-Base interactions energy: -337.868 where: short stacking energy: -126.785 Base-Backbone interact. energy: -0.365 local terms energy: -149.885182 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -396.681343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.681343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.681343 (E_RNA) where: Base-Base interactions energy: -271.200 where: short stacking energy: -110.381 Base-Backbone interact. energy: 2.852 local terms energy: -128.332725 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -326.220713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.220713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.220713 (E_RNA) where: Base-Base interactions energy: -221.151 where: short stacking energy: -98.774 Base-Backbone interact. energy: -0.787 local terms energy: -104.282269 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -19.850 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: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -275.928669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.928669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.928669 (E_RNA) where: Base-Base interactions energy: -181.384 where: short stacking energy: -74.557 Base-Backbone interact. energy: -1.024 local terms energy: -93.568560 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -220.359945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.359945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.359945 (E_RNA) where: Base-Base interactions energy: -117.100 where: short stacking energy: -56.069 Base-Backbone interact. energy: -0.415 local terms energy: -104.056470 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -158.734844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.734844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.734844 (E_RNA) where: Base-Base interactions energy: -65.972 where: short stacking energy: -56.047 Base-Backbone interact. energy: -0.262 local terms energy: -92.500454 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -0.753 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: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -129.865981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.865981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.865981 (E_RNA) where: Base-Base interactions energy: -36.256 where: short stacking energy: -31.975 Base-Backbone interact. energy: 0.337 local terms energy: -93.946692 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -557.532899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.532899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.532899 (E_RNA) where: Base-Base interactions energy: -398.437 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.002 local terms energy: -159.094175 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -457.883669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.883669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.883669 (E_RNA) where: Base-Base interactions energy: -308.733 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.015 local terms energy: -149.135682 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -40.145 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: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -501.522662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.522662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.522662 (E_RNA) where: Base-Base interactions energy: -357.358 where: short stacking energy: -135.832 Base-Backbone interact. energy: 0.089 local terms energy: -145.133300 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -464.463542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.463542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.463542 (E_RNA) where: Base-Base interactions energy: -331.693 where: short stacking energy: -123.773 Base-Backbone interact. energy: -1.309 local terms energy: -132.446302 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -405.393445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.393445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.393445 (E_RNA) where: Base-Base interactions energy: -282.352 where: short stacking energy: -115.155 Base-Backbone interact. energy: -0.081 local terms energy: -122.960211 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -323.429475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.429475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.429475 (E_RNA) where: Base-Base interactions energy: -208.261 where: short stacking energy: -93.413 Base-Backbone interact. energy: -3.290 local terms energy: -111.878924 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -229.217519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.217519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.217519 (E_RNA) where: Base-Base interactions energy: -129.992 where: short stacking energy: -63.999 Base-Backbone interact. energy: -1.455 local terms energy: -97.770367 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -15.294 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: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -236.341501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.341501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.341501 (E_RNA) where: Base-Base interactions energy: -146.006 where: short stacking energy: -67.042 Base-Backbone interact. energy: -1.029 local terms energy: -89.305832 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -9.024 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: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -137.973319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.973319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.973319 (E_RNA) where: Base-Base interactions energy: -43.178 where: short stacking energy: -32.248 Base-Backbone interact. energy: -0.364 local terms energy: -94.430769 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -118.988513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.988513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.988513 (E_RNA) where: Base-Base interactions energy: -37.549 where: short stacking energy: -25.417 Base-Backbone interact. energy: 1.224 local terms energy: -82.663446 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: 5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -562.393570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.393570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.393570 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.006 local terms energy: -163.305050 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -516.302894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.302894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.302894 (E_RNA) where: Base-Base interactions energy: -364.177 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.166 local terms energy: -152.442395 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -446.014908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.014908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.014908 (E_RNA) where: Base-Base interactions energy: -297.148 where: short stacking energy: -129.111 Base-Backbone interact. energy: -0.182 local terms energy: -148.685805 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -456.352265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.352265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.352265 (E_RNA) where: Base-Base interactions energy: -316.677 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.854 local terms energy: -138.821024 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -395.722842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.722842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.722842 (E_RNA) where: Base-Base interactions energy: -261.228 where: short stacking energy: -106.388 Base-Backbone interact. energy: -0.465 local terms energy: -134.029454 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -31.785 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: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -324.344725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.344725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.344725 (E_RNA) where: Base-Base interactions energy: -215.327 where: short stacking energy: -95.397 Base-Backbone interact. energy: 0.138 local terms energy: -109.155817 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -18.773 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: 55 Temperature: 1.200000 Total energy: -230.363287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.363287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.363287 (E_RNA) where: Base-Base interactions energy: -136.252 where: short stacking energy: -64.189 Base-Backbone interact. energy: -0.669 local terms energy: -93.441886 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -11.481 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: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -207.177523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.177523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.177523 (E_RNA) where: Base-Base interactions energy: -111.724 where: short stacking energy: -60.044 Base-Backbone interact. energy: -0.795 local terms energy: -94.659342 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -8.415 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: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -132.110864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.110864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.110864 (E_RNA) where: Base-Base interactions energy: -54.940 where: short stacking energy: -34.837 Base-Backbone interact. energy: 0.149 local terms energy: -77.319736 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: 4.072 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: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -131.230249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.230249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.230249 (E_RNA) where: Base-Base interactions energy: -49.509 where: short stacking energy: -45.447 Base-Backbone interact. energy: -0.567 local terms energy: -82.374583 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -7.953 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -575.842942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.842942 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.000 local terms energy: -167.102938 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -25.532 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: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -506.533014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.533014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.533014 (E_RNA) where: Base-Base interactions energy: -362.047 where: short stacking energy: -142.462 Base-Backbone interact. energy: 1.405 local terms energy: -148.561739 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -462.931172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.931172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.931172 (E_RNA) where: Base-Base interactions energy: -323.078 where: short stacking energy: -131.322 Base-Backbone interact. energy: 0.915 local terms energy: -140.768107 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -461.007339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.007339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.007339 (E_RNA) where: Base-Base interactions energy: -335.705 where: short stacking energy: -117.151 Base-Backbone interact. energy: -0.321 local terms energy: -124.981464 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -29.998 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: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -408.432734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.432734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.432734 (E_RNA) where: Base-Base interactions energy: -285.419 where: short stacking energy: -118.231 Base-Backbone interact. energy: 0.211 local terms energy: -123.224496 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -302.054374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.054374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.054374 (E_RNA) where: Base-Base interactions energy: -189.924 where: short stacking energy: -79.654 Base-Backbone interact. energy: -1.148 local terms energy: -110.982236 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -260.344005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.344005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.344005 (E_RNA) where: Base-Base interactions energy: -148.771 where: short stacking energy: -65.414 Base-Backbone interact. energy: -0.452 local terms energy: -111.121156 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -210.666134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.666134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.666134 (E_RNA) where: Base-Base interactions energy: -121.001 where: short stacking energy: -64.200 Base-Backbone interact. energy: 0.575 local terms energy: -90.352360 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -5.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -125.903555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.903555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.903555 (E_RNA) where: Base-Base interactions energy: -35.384 where: short stacking energy: -31.826 Base-Backbone interact. energy: -0.555 local terms energy: -89.964634 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -4.689 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: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -126.659620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.659620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.659620 (E_RNA) where: Base-Base interactions energy: -39.686 where: short stacking energy: -38.061 Base-Backbone interact. energy: -0.045 local terms energy: -86.928692 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: 0.645 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: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -567.355299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355299 (E_RNA) where: Base-Base interactions energy: -402.671 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.281 local terms energy: -164.403753 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -518.560863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.560863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.560863 (E_RNA) where: Base-Base interactions energy: -376.341 where: short stacking energy: -149.859 Base-Backbone interact. energy: 0.456 local terms energy: -142.758637 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -463.750535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.750535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.750535 (E_RNA) where: Base-Base interactions energy: -333.630 where: short stacking energy: -136.379 Base-Backbone interact. energy: 1.304 local terms energy: -131.424814 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -36.741 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: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -414.576958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.576958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.576958 (E_RNA) where: Base-Base interactions energy: -274.744 where: short stacking energy: -108.579 Base-Backbone interact. energy: 0.145 local terms energy: -139.977984 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -33.117 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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -451.996791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.996791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.996791 (E_RNA) where: Base-Base interactions energy: -322.884 where: short stacking energy: -112.883 Base-Backbone interact. energy: -1.121 local terms energy: -127.992104 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -33.756 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -326.187712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.187712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.187712 (E_RNA) where: Base-Base interactions energy: -207.247 where: short stacking energy: -99.150 Base-Backbone interact. energy: -0.371 local terms energy: -118.569512 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -267.291333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.291333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.291333 (E_RNA) where: Base-Base interactions energy: -155.550 where: short stacking energy: -74.557 Base-Backbone interact. energy: -0.003 local terms energy: -111.738909 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -25.122 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: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -201.576392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.576392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.576392 (E_RNA) where: Base-Base interactions energy: -111.559 where: short stacking energy: -61.850 Base-Backbone interact. energy: 0.401 local terms energy: -90.419303 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -130.708138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.708138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.708138 (E_RNA) where: Base-Base interactions energy: -52.744 where: short stacking energy: -51.518 Base-Backbone interact. energy: -0.131 local terms energy: -77.832669 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -134.517489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.517489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.517489 (E_RNA) where: Base-Base interactions energy: -60.190 where: short stacking energy: -42.226 Base-Backbone interact. energy: -0.251 local terms energy: -74.076653 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -584.284140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.284140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284140 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.280 local terms energy: -167.870905 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -48.794 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -518.564984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.564984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.564984 (E_RNA) where: Base-Base interactions energy: -365.255 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.065 local terms energy: -153.244293 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -452.185638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.185638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.185638 (E_RNA) where: Base-Base interactions energy: -306.256 where: short stacking energy: -130.986 Base-Backbone interact. energy: -1.127 local terms energy: -144.802796 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -420.851814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.851814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.851814 (E_RNA) where: Base-Base interactions energy: -298.231 where: short stacking energy: -120.450 Base-Backbone interact. energy: -0.085 local terms energy: -122.535618 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -463.354753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.354753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.354753 (E_RNA) where: Base-Base interactions energy: -330.581 where: short stacking energy: -120.998 Base-Backbone interact. energy: -1.084 local terms energy: -131.689422 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -34.828 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: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -319.396492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.396492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.396492 (E_RNA) where: Base-Base interactions energy: -203.012 where: short stacking energy: -98.467 Base-Backbone interact. energy: -0.987 local terms energy: -115.397882 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -294.294441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.294441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.294441 (E_RNA) where: Base-Base interactions energy: -182.115 where: short stacking energy: -90.052 Base-Backbone interact. energy: -1.592 local terms energy: -110.587604 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -231.619396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.619396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.619396 (E_RNA) where: Base-Base interactions energy: -143.524 where: short stacking energy: -62.460 Base-Backbone interact. energy: -0.772 local terms energy: -87.323598 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -142.217029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.217029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.217029 (E_RNA) where: Base-Base interactions energy: -59.018 where: short stacking energy: -37.649 Base-Backbone interact. energy: 0.005 local terms energy: -83.203366 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -135.044912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.044912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.044912 (E_RNA) where: Base-Base interactions energy: -46.776 where: short stacking energy: -39.183 Base-Backbone interact. energy: -0.407 local terms energy: -87.862032 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -0.602 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: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -570.435200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.435200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.435200 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.054 local terms energy: -164.912779 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -524.115467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.115467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.115467 (E_RNA) where: Base-Base interactions energy: -369.351 where: short stacking energy: -136.943 Base-Backbone interact. energy: -0.868 local terms energy: -154.033306 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -457.603405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.603405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.603405 (E_RNA) where: Base-Base interactions energy: -320.118 where: short stacking energy: -125.649 Base-Backbone interact. energy: -0.256 local terms energy: -137.230012 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -460.072354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.072354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.072354 (E_RNA) where: Base-Base interactions energy: -331.457 where: short stacking energy: -118.402 Base-Backbone interact. energy: -0.066 local terms energy: -128.548914 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -31.141 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: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -434.738673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.738673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.738673 (E_RNA) where: Base-Base interactions energy: -301.025 where: short stacking energy: -116.755 Base-Backbone interact. energy: -0.842 local terms energy: -132.871926 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -36.083 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: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -337.578772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.578772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.578772 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -93.465 Base-Backbone interact. energy: -1.234 local terms energy: -121.847517 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -299.228074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.228074 (E_RNA) where: Base-Base interactions energy: -180.562 where: short stacking energy: -89.737 Base-Backbone interact. energy: 0.433 local terms energy: -119.099279 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -182.409033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.409033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.409033 (E_RNA) where: Base-Base interactions energy: -84.671 where: short stacking energy: -54.126 Base-Backbone interact. energy: 0.318 local terms energy: -98.056110 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -9.373 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: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -156.672065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.672065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.672065 (E_RNA) where: Base-Base interactions energy: -75.025 where: short stacking energy: -50.249 Base-Backbone interact. energy: -0.174 local terms energy: -81.473352 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -3.037 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -122.179239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.179239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.179239 (E_RNA) where: Base-Base interactions energy: -34.949 where: short stacking energy: -32.766 Base-Backbone interact. energy: -1.297 local terms energy: -85.932893 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: 0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -563.900777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.900777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900777 (E_RNA) where: Base-Base interactions energy: -400.283 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.001 local terms energy: -163.615867 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.125 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: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -523.808667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.808667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.808667 (E_RNA) where: Base-Base interactions energy: -370.749 where: short stacking energy: -136.803 Base-Backbone interact. energy: -0.388 local terms energy: -152.671410 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -471.043622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.043622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.043622 (E_RNA) where: Base-Base interactions energy: -330.228 where: short stacking energy: -130.012 Base-Backbone interact. energy: -0.352 local terms energy: -140.462991 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -40.256 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: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -436.607797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.607797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.607797 (E_RNA) where: Base-Base interactions energy: -300.834 where: short stacking energy: -112.402 Base-Backbone interact. energy: -0.757 local terms energy: -135.016959 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -29.885 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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -421.122455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.122455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.122455 (E_RNA) where: Base-Base interactions energy: -298.585 where: short stacking energy: -113.575 Base-Backbone interact. energy: -0.281 local terms energy: -122.256658 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -327.223567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.223567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.223567 (E_RNA) where: Base-Base interactions energy: -215.245 where: short stacking energy: -91.591 Base-Backbone interact. energy: -0.725 local terms energy: -111.253674 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -282.811109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.811109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.811109 (E_RNA) where: Base-Base interactions energy: -172.662 where: short stacking energy: -73.791 Base-Backbone interact. energy: -0.389 local terms energy: -109.760060 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -216.298590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.298590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.298590 (E_RNA) where: Base-Base interactions energy: -125.762 where: short stacking energy: -60.865 Base-Backbone interact. energy: 0.674 local terms energy: -91.570532 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -139.229125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.229125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.229125 (E_RNA) where: Base-Base interactions energy: -41.841 where: short stacking energy: -39.487 Base-Backbone interact. energy: 0.038 local terms energy: -97.426634 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -1.918 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: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -135.189102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.189102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.189102 (E_RNA) where: Base-Base interactions energy: -50.937 where: short stacking energy: -40.861 Base-Backbone interact. energy: -1.166 local terms energy: -83.085775 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: 6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -566.408350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.408350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.408350 (E_RNA) where: Base-Base interactions energy: -401.078 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.003 local terms energy: -165.327452 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -539.840204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.840204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.840204 (E_RNA) where: Base-Base interactions energy: -388.583 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.046 local terms energy: -151.210851 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -471.278526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.278526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.278526 (E_RNA) where: Base-Base interactions energy: -329.201 where: short stacking energy: -138.970 Base-Backbone interact. energy: -0.961 local terms energy: -141.115893 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -36.648 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: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -451.692956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.692956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.692956 (E_RNA) where: Base-Base interactions energy: -322.439 where: short stacking energy: -112.682 Base-Backbone interact. energy: -0.466 local terms energy: -130.002090 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -426.840253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.840253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.840253 (E_RNA) where: Base-Base interactions energy: -310.159 where: short stacking energy: -124.590 Base-Backbone interact. energy: -0.201 local terms energy: -116.480033 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -331.388704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.388704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.388704 (E_RNA) where: Base-Base interactions energy: -223.452 where: short stacking energy: -99.824 Base-Backbone interact. energy: -0.666 local terms energy: -107.270870 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -272.582597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.582597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.582597 (E_RNA) where: Base-Base interactions energy: -158.222 where: short stacking energy: -74.522 Base-Backbone interact. energy: -0.376 local terms energy: -114.120011 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -245.521394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.521394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.521394 (E_RNA) where: Base-Base interactions energy: -143.115 where: short stacking energy: -68.016 Base-Backbone interact. energy: -0.630 local terms energy: -101.776387 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -14.275 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: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -136.610678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.610678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.610678 (E_RNA) where: Base-Base interactions energy: -61.283 where: short stacking energy: -22.699 Base-Backbone interact. energy: -1.282 local terms energy: -74.325787 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: 1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -147.657466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.657466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.657466 (E_RNA) where: Base-Base interactions energy: -65.960 where: short stacking energy: -53.504 Base-Backbone interact. energy: -0.181 local terms energy: -81.516649 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -575.236853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.236853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.236853 (E_RNA) where: Base-Base interactions energy: -399.962 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.001 local terms energy: -175.274359 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -551.943735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.943735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943735 (E_RNA) where: Base-Base interactions energy: -393.116 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.052 local terms energy: -159.087617 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -463.664473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.664473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.664473 (E_RNA) where: Base-Base interactions energy: -328.952 where: short stacking energy: -122.793 Base-Backbone interact. energy: -0.957 local terms energy: -133.755023 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -33.340 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: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -483.221187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.221187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.221187 (E_RNA) where: Base-Base interactions energy: -337.611 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.434 local terms energy: -145.176533 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.589 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -409.463750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.463750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.463750 (E_RNA) where: Base-Base interactions energy: -281.121 where: short stacking energy: -114.242 Base-Backbone interact. energy: -0.488 local terms energy: -127.855514 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -28.370 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: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -368.531221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.531221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.531221 (E_RNA) where: Base-Base interactions energy: -237.081 where: short stacking energy: -110.476 Base-Backbone interact. energy: 1.414 local terms energy: -132.863726 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -268.107208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.107208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.107208 (E_RNA) where: Base-Base interactions energy: -157.972 where: short stacking energy: -86.869 Base-Backbone interact. energy: 1.349 local terms energy: -111.484230 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -187.570218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.570218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.570218 (E_RNA) where: Base-Base interactions energy: -113.825 where: short stacking energy: -42.808 Base-Backbone interact. energy: -0.694 local terms energy: -73.051352 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: 5.874 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: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -127.210786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.210786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.210786 (E_RNA) where: Base-Base interactions energy: -58.325 where: short stacking energy: -34.052 Base-Backbone interact. energy: -1.076 local terms energy: -67.809170 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: 6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -136.771768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.771768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.771768 (E_RNA) where: Base-Base interactions energy: -64.494 where: short stacking energy: -53.291 Base-Backbone interact. energy: -0.962 local terms energy: -72.085146 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -570.642266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.642266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.642266 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.000 local terms energy: -161.145886 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.396 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -558.770326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.770326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.770326 (E_RNA) where: Base-Base interactions energy: -402.568 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.156 local terms energy: -156.046229 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.053 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: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -459.409765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.409765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.409765 (E_RNA) where: Base-Base interactions energy: -324.101 where: short stacking energy: -120.977 Base-Backbone interact. energy: -0.683 local terms energy: -135.085682 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -435.870812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.870812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.870812 (E_RNA) where: Base-Base interactions energy: -291.047 where: short stacking energy: -124.802 Base-Backbone interact. energy: 0.227 local terms energy: -145.050713 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -39.078 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: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -425.918709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.918709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.918709 (E_RNA) where: Base-Base interactions energy: -290.358 where: short stacking energy: -125.413 Base-Backbone interact. energy: -0.677 local terms energy: -134.884192 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -36.781 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: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -259.551516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.551516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.551516 (E_RNA) where: Base-Base interactions energy: -153.422 where: short stacking energy: -66.988 Base-Backbone interact. energy: -0.533 local terms energy: -105.596137 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -327.953271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.953271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.953271 (E_RNA) where: Base-Base interactions energy: -201.617 where: short stacking energy: -91.337 Base-Backbone interact. energy: -0.797 local terms energy: -126.015226 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -176.937568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.937568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.937568 (E_RNA) where: Base-Base interactions energy: -92.758 where: short stacking energy: -55.384 Base-Backbone interact. energy: -1.520 local terms energy: -82.659292 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -129.151150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.151150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.151150 (E_RNA) where: Base-Base interactions energy: -55.431 where: short stacking energy: -41.476 Base-Backbone interact. energy: -1.510 local terms energy: -72.227958 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -181.548226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.548226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.548226 (E_RNA) where: Base-Base interactions energy: -85.020 where: short stacking energy: -48.041 Base-Backbone interact. energy: 0.410 local terms energy: -97.020380 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -565.616789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.616789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.616789 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.003 local terms energy: -163.457554 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -566.157893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.157893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157893 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.004 local terms energy: -160.130275 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -433.817288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.817288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.817288 (E_RNA) where: Base-Base interactions energy: -299.140 where: short stacking energy: -123.104 Base-Backbone interact. energy: -1.105 local terms energy: -133.572125 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -458.509522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.509522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.509522 (E_RNA) where: Base-Base interactions energy: -323.182 where: short stacking energy: -112.382 Base-Backbone interact. energy: -0.025 local terms energy: -135.302539 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -33.013 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: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -431.765159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.765159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.765159 (E_RNA) where: Base-Base interactions energy: -294.217 where: short stacking energy: -119.829 Base-Backbone interact. energy: 0.523 local terms energy: -138.070980 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -36.220 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: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -273.342314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.342314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.342314 (E_RNA) where: Base-Base interactions energy: -175.512 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.393 local terms energy: -97.437559 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -10.648 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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -304.018281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.018281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.018281 (E_RNA) where: Base-Base interactions energy: -202.941 where: short stacking energy: -80.095 Base-Backbone interact. energy: -1.190 local terms energy: -99.887725 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -10.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -181.735192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.735192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.735192 (E_RNA) where: Base-Base interactions energy: -107.681 where: short stacking energy: -41.477 Base-Backbone interact. energy: -0.799 local terms energy: -73.254660 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: 3.900 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: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -128.391686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.391686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.391686 (E_RNA) where: Base-Base interactions energy: -45.390 where: short stacking energy: -29.276 Base-Backbone interact. energy: -1.078 local terms energy: -81.923757 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -0.819 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: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -126.489824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.489824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.489824 (E_RNA) where: Base-Base interactions energy: -55.396 where: short stacking energy: -20.887 Base-Backbone interact. energy: 0.496 local terms energy: -71.589464 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: 8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -575.346276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.346276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.346276 (E_RNA) where: Base-Base interactions energy: -414.380 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.005 local terms energy: -160.961352 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -555.643405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.643405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.643405 (E_RNA) where: Base-Base interactions energy: -396.546 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.051 local terms energy: -159.046410 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.602 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: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -448.960950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.960950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.960950 (E_RNA) where: Base-Base interactions energy: -311.727 where: short stacking energy: -122.451 Base-Backbone interact. energy: -0.292 local terms energy: -136.941632 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -453.261333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.261333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.261333 (E_RNA) where: Base-Base interactions energy: -320.262 where: short stacking energy: -108.377 Base-Backbone interact. energy: 0.661 local terms energy: -133.660129 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -432.097069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.097069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.097069 (E_RNA) where: Base-Base interactions energy: -303.883 where: short stacking energy: -127.937 Base-Backbone interact. energy: -0.875 local terms energy: -127.339166 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -31.482 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: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -304.665743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.665743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.665743 (E_RNA) where: Base-Base interactions energy: -199.765 where: short stacking energy: -93.524 Base-Backbone interact. energy: -0.436 local terms energy: -104.464768 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -17.288 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: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -239.254481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.254481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.254481 (E_RNA) where: Base-Base interactions energy: -129.617 where: short stacking energy: -63.497 Base-Backbone interact. energy: -0.990 local terms energy: -108.647857 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -157.380448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.380448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.380448 (E_RNA) where: Base-Base interactions energy: -69.893 where: short stacking energy: -29.894 Base-Backbone interact. energy: -1.030 local terms energy: -86.457193 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -151.309523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.309523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.309523 (E_RNA) where: Base-Base interactions energy: -77.367 where: short stacking energy: -36.242 Base-Backbone interact. energy: -0.376 local terms energy: -73.567297 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: 4.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -149.172777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.172777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.172777 (E_RNA) where: Base-Base interactions energy: -65.887 where: short stacking energy: -35.623 Base-Backbone interact. energy: -0.945 local terms energy: -82.341325 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: 1.371 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: 66 Temperature: 0.900000 Total energy: -569.540655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.540655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.540655 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.003 local terms energy: -155.035498 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -555.236178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.236178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.236178 (E_RNA) where: Base-Base interactions energy: -400.051 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.287 local terms energy: -154.898058 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -452.586378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.586378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.586378 (E_RNA) where: Base-Base interactions energy: -316.957 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.150 local terms energy: -135.480088 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -444.510944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.510944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.510944 (E_RNA) where: Base-Base interactions energy: -323.135 where: short stacking energy: -128.047 Base-Backbone interact. energy: -0.168 local terms energy: -123.014056 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -470.469282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.469282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.469282 (E_RNA) where: Base-Base interactions energy: -326.874 where: short stacking energy: -122.634 Base-Backbone interact. energy: -0.724 local terms energy: -142.871372 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -316.837606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.837606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.837606 (E_RNA) where: Base-Base interactions energy: -206.192 where: short stacking energy: -97.406 Base-Backbone interact. energy: -0.338 local terms energy: -110.307677 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -277.400271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.400271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.400271 (E_RNA) where: Base-Base interactions energy: -164.140 where: short stacking energy: -94.180 Base-Backbone interact. energy: -0.064 local terms energy: -113.195874 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -172.067021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.067021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.067021 (E_RNA) where: Base-Base interactions energy: -82.576 where: short stacking energy: -63.684 Base-Backbone interact. energy: -0.432 local terms energy: -89.058728 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -158.943441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.943441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.943441 (E_RNA) where: Base-Base interactions energy: -72.889 where: short stacking energy: -46.797 Base-Backbone interact. energy: -0.504 local terms energy: -85.550174 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -3.208 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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -123.859797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.859797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.859797 (E_RNA) where: Base-Base interactions energy: -38.880 where: short stacking energy: -24.394 Base-Backbone interact. energy: 1.534 local terms energy: -86.513997 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: 1.759 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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -572.246058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.246058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.246058 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.045 local terms energy: -167.030353 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -558.733960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.733960 (E_RNA) where: Base-Base interactions energy: -399.157 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.004 local terms energy: -159.573667 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -19.310 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: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -453.459630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.459630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.459630 (E_RNA) where: Base-Base interactions energy: -314.437 where: short stacking energy: -126.886 Base-Backbone interact. energy: -0.266 local terms energy: -138.756311 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -484.775268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.775268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.775268 (E_RNA) where: Base-Base interactions energy: -333.587 where: short stacking energy: -137.598 Base-Backbone interact. energy: -2.162 local terms energy: -149.026377 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -432.135461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.135461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.135461 (E_RNA) where: Base-Base interactions energy: -310.441 where: short stacking energy: -113.632 Base-Backbone interact. energy: 0.144 local terms energy: -121.839013 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -31.187 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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -288.474057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.474057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.474057 (E_RNA) where: Base-Base interactions energy: -178.068 where: short stacking energy: -85.076 Base-Backbone interact. energy: -1.199 local terms energy: -109.206957 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -319.870830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.870830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.870830 (E_RNA) where: Base-Base interactions energy: -209.893 where: short stacking energy: -93.450 Base-Backbone interact. energy: 0.701 local terms energy: -110.678799 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -144.146156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.146156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.146156 (E_RNA) where: Base-Base interactions energy: -48.271 where: short stacking energy: -35.578 Base-Backbone interact. energy: -0.409 local terms energy: -95.466562 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: 4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -133.376384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.376384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.376384 (E_RNA) where: Base-Base interactions energy: -35.883 where: short stacking energy: -30.828 Base-Backbone interact. energy: -1.154 local terms energy: -96.338955 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: 2.114 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: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -133.375646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.375646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.375646 (E_RNA) where: Base-Base interactions energy: -42.733 where: short stacking energy: -36.933 Base-Backbone interact. energy: -0.098 local terms energy: -90.544280 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: 1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -567.431934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.431934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.431934 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.711 local terms energy: -158.403725 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -541.279441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.279441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.279441 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.366 local terms energy: -151.701556 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -474.315988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.315988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.315988 (E_RNA) where: Base-Base interactions energy: -336.297 where: short stacking energy: -126.487 Base-Backbone interact. energy: 1.054 local terms energy: -139.073335 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -430.746732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.746732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.746732 (E_RNA) where: Base-Base interactions energy: -294.013 where: short stacking energy: -120.121 Base-Backbone interact. energy: -0.854 local terms energy: -135.879965 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -18.435 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -434.061511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.061511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.061511 (E_RNA) where: Base-Base interactions energy: -297.249 where: short stacking energy: -114.380 Base-Backbone interact. energy: -0.272 local terms energy: -136.540195 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -300.728731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.728731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.728731 (E_RNA) where: Base-Base interactions energy: -180.386 where: short stacking energy: -80.846 Base-Backbone interact. energy: -0.615 local terms energy: -119.727040 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -25.868 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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -298.193426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.193426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.193426 (E_RNA) where: Base-Base interactions energy: -186.739 where: short stacking energy: -82.188 Base-Backbone interact. energy: -1.986 local terms energy: -109.468922 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -158.731766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.731766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.731766 (E_RNA) where: Base-Base interactions energy: -63.137 where: short stacking energy: -43.202 Base-Backbone interact. energy: -1.533 local terms energy: -95.624419 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -127.373317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.373317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.373317 (E_RNA) where: Base-Base interactions energy: -53.494 where: short stacking energy: -37.883 Base-Backbone interact. energy: 0.552 local terms energy: -74.431723 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: 0.825 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -131.595018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.595018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.595018 (E_RNA) where: Base-Base interactions energy: -42.162 where: short stacking energy: -32.492 Base-Backbone interact. energy: 0.198 local terms energy: -89.631290 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -11.689 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: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -567.113856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113856 (E_RNA) where: Base-Base interactions energy: -398.580 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.001 local terms energy: -168.533321 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.421 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: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -544.854630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.854630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.854630 (E_RNA) where: Base-Base interactions energy: -387.450 where: short stacking energy: -148.055 Base-Backbone interact. energy: -0.001 local terms energy: -157.402821 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -459.758473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.758473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.758473 (E_RNA) where: Base-Base interactions energy: -322.600 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.512 local terms energy: -136.646424 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -431.912828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.912828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.912828 (E_RNA) where: Base-Base interactions energy: -298.877 where: short stacking energy: -123.207 Base-Backbone interact. energy: 0.284 local terms energy: -133.319836 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -423.465659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.465659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.465659 (E_RNA) where: Base-Base interactions energy: -298.375 where: short stacking energy: -114.916 Base-Backbone interact. energy: -0.856 local terms energy: -124.235296 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -343.954532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.954532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.954532 (E_RNA) where: Base-Base interactions energy: -220.807 where: short stacking energy: -108.513 Base-Backbone interact. energy: -0.374 local terms energy: -122.773732 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -27.228 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: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -279.500395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.500395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.500395 (E_RNA) where: Base-Base interactions energy: -173.183 where: short stacking energy: -86.736 Base-Backbone interact. energy: 4.826 local terms energy: -111.143643 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -13.073 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -148.581271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.581271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.581271 (E_RNA) where: Base-Base interactions energy: -66.729 where: short stacking energy: -42.459 Base-Backbone interact. energy: 2.247 local terms energy: -84.099394 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: 1.992 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: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -150.311095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.311095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.311095 (E_RNA) where: Base-Base interactions energy: -60.264 where: short stacking energy: -30.310 Base-Backbone interact. energy: -1.747 local terms energy: -88.300624 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: 3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -125.805953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.805953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.805953 (E_RNA) where: Base-Base interactions energy: -42.827 where: short stacking energy: -42.616 Base-Backbone interact. energy: -1.863 local terms energy: -82.166917 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -0.717 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -571.859611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.859611 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.003 local terms energy: -164.450061 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.488 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: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -558.169879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.169879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169879 (E_RNA) where: Base-Base interactions energy: -392.252 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.057 local terms energy: -165.860477 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -436.467767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.467767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.467767 (E_RNA) where: Base-Base interactions energy: -300.972 where: short stacking energy: -122.796 Base-Backbone interact. energy: -0.304 local terms energy: -135.191757 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -460.911721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.911721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.911721 (E_RNA) where: Base-Base interactions energy: -328.151 where: short stacking energy: -123.095 Base-Backbone interact. energy: -0.244 local terms energy: -132.515839 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -31.860 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: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -433.454645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.454645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.454645 (E_RNA) where: Base-Base interactions energy: -303.549 where: short stacking energy: -108.524 Base-Backbone interact. energy: -0.396 local terms energy: -129.509672 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -323.779132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.779132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.779132 (E_RNA) where: Base-Base interactions energy: -209.967 where: short stacking energy: -95.278 Base-Backbone interact. energy: -0.286 local terms energy: -113.526331 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -21.922 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: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -286.366463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.366463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.366463 (E_RNA) where: Base-Base interactions energy: -177.691 where: short stacking energy: -91.250 Base-Backbone interact. energy: -1.739 local terms energy: -106.935902 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -167.177534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.177534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.177534 (E_RNA) where: Base-Base interactions energy: -83.327 where: short stacking energy: -47.864 Base-Backbone interact. energy: -0.323 local terms energy: -83.528151 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -144.129277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.129277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.129277 (E_RNA) where: Base-Base interactions energy: -50.896 where: short stacking energy: -41.094 Base-Backbone interact. energy: -0.666 local terms energy: -92.567211 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -131.982899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.982899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.982899 (E_RNA) where: Base-Base interactions energy: -46.703 where: short stacking energy: -36.189 Base-Backbone interact. energy: -0.199 local terms energy: -86.323957 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -0.858 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: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -569.702942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.702942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702942 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.157 local terms energy: -167.430836 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -554.450456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.450456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.450456 (E_RNA) where: Base-Base interactions energy: -394.494 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.006 local terms energy: -159.950144 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -444.041793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.041793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.041793 (E_RNA) where: Base-Base interactions energy: -311.187 where: short stacking energy: -111.418 Base-Backbone interact. energy: -0.688 local terms energy: -132.166711 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -461.990950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.990950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.990950 (E_RNA) where: Base-Base interactions energy: -329.187 where: short stacking energy: -129.002 Base-Backbone interact. energy: -0.333 local terms energy: -132.471260 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -434.674100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.674100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.674100 (E_RNA) where: Base-Base interactions energy: -311.926 where: short stacking energy: -120.682 Base-Backbone interact. energy: -1.634 local terms energy: -121.113919 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -314.194822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.194822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.194822 (E_RNA) where: Base-Base interactions energy: -213.583 where: short stacking energy: -85.348 Base-Backbone interact. energy: -0.609 local terms energy: -100.003370 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -221.335490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.335490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.335490 (E_RNA) where: Base-Base interactions energy: -122.465 where: short stacking energy: -57.325 Base-Backbone interact. energy: 1.979 local terms energy: -100.849663 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -7.506 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: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -160.394445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.394445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.394445 (E_RNA) where: Base-Base interactions energy: -61.730 where: short stacking energy: -49.896 Base-Backbone interact. energy: 0.565 local terms energy: -99.229945 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -123.011172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.011172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.011172 (E_RNA) where: Base-Base interactions energy: -38.094 where: short stacking energy: -34.383 Base-Backbone interact. energy: -0.231 local terms energy: -84.686169 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: 3.809 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -124.373822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373822 (E_RNA) where: Base-Base interactions energy: -47.689 where: short stacking energy: -37.180 Base-Backbone interact. energy: 1.726 local terms energy: -82.523073 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -565.879061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.879061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.879061 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.005 local terms energy: -161.312249 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -558.576262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.576262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.576262 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.129 local terms energy: -153.991549 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -471.694007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.694007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.694007 (E_RNA) where: Base-Base interactions energy: -332.901 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.418 local terms energy: -138.375512 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -433.584849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.584849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.584849 (E_RNA) where: Base-Base interactions energy: -302.210 where: short stacking energy: -122.518 Base-Backbone interact. energy: -0.513 local terms energy: -130.861359 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -34.876 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: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -442.612103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.612103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.612103 (E_RNA) where: Base-Base interactions energy: -308.006 where: short stacking energy: -114.985 Base-Backbone interact. energy: 1.330 local terms energy: -135.935568 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -336.363627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.363627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.363627 (E_RNA) where: Base-Base interactions energy: -227.740 where: short stacking energy: -97.193 Base-Backbone interact. energy: 1.691 local terms energy: -110.314580 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -214.631601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.631601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.631601 (E_RNA) where: Base-Base interactions energy: -113.300 where: short stacking energy: -64.531 Base-Backbone interact. energy: -0.258 local terms energy: -101.510370 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -160.435697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.435697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.435697 (E_RNA) where: Base-Base interactions energy: -69.789 where: short stacking energy: -41.089 Base-Backbone interact. energy: -0.329 local terms energy: -90.467224 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -184.604353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.604353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.604353 (E_RNA) where: Base-Base interactions energy: -94.086 where: short stacking energy: -47.790 Base-Backbone interact. energy: -0.599 local terms energy: -89.920091 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: 0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -181.705788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.705788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.705788 (E_RNA) where: Base-Base interactions energy: -89.824 where: short stacking energy: -42.169 Base-Backbone interact. energy: -0.751 local terms energy: -91.130883 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -566.800119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.800119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800119 (E_RNA) where: Base-Base interactions energy: -403.413 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.005 local terms energy: -163.382119 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -563.704172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.704172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.704172 (E_RNA) where: Base-Base interactions energy: -406.826 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.001 local terms energy: -156.876938 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -27.755 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: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -471.563578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.563578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.563578 (E_RNA) where: Base-Base interactions energy: -337.456 where: short stacking energy: -138.169 Base-Backbone interact. energy: 0.166 local terms energy: -134.273085 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -24.689 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -442.327337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.327337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.327337 (E_RNA) where: Base-Base interactions energy: -301.757 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.578 local terms energy: -139.992400 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -424.365453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.365453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.365453 (E_RNA) where: Base-Base interactions energy: -293.115 where: short stacking energy: -118.491 Base-Backbone interact. energy: 0.311 local terms energy: -131.561057 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -316.557128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.557128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.557128 (E_RNA) where: Base-Base interactions energy: -208.735 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.460 local terms energy: -107.362196 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -20.251 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -218.664019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.664019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.664019 (E_RNA) where: Base-Base interactions energy: -126.902 where: short stacking energy: -60.349 Base-Backbone interact. energy: -0.472 local terms energy: -91.289933 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -8.891 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: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -218.589186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.589186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.589186 (E_RNA) where: Base-Base interactions energy: -135.907 where: short stacking energy: -68.882 Base-Backbone interact. energy: -0.130 local terms energy: -82.552972 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -14.300 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -154.864024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.864024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.864024 (E_RNA) where: Base-Base interactions energy: -74.434 where: short stacking energy: -65.531 Base-Backbone interact. energy: -0.395 local terms energy: -80.035087 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -182.780471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.780471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.780471 (E_RNA) where: Base-Base interactions energy: -95.045 where: short stacking energy: -47.686 Base-Backbone interact. energy: -0.914 local terms energy: -86.822051 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -5.005 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: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -565.348816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.348816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.348816 (E_RNA) where: Base-Base interactions energy: -398.809 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.280 local terms energy: -166.258884 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -551.208935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.208935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.208935 (E_RNA) where: Base-Base interactions energy: -392.168 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.922 local terms energy: -158.119027 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.770 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -491.260555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.260555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.260555 (E_RNA) where: Base-Base interactions energy: -341.797 where: short stacking energy: -133.871 Base-Backbone interact. energy: -1.142 local terms energy: -148.320850 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -453.225519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.225519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.225519 (E_RNA) where: Base-Base interactions energy: -314.096 where: short stacking energy: -108.330 Base-Backbone interact. energy: 0.771 local terms energy: -139.900694 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -33.347 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: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -436.021897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.021897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.021897 (E_RNA) where: Base-Base interactions energy: -307.440 where: short stacking energy: -120.996 Base-Backbone interact. energy: -0.814 local terms energy: -127.767290 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -35.069 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: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -322.833360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.833360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.833360 (E_RNA) where: Base-Base interactions energy: -209.762 where: short stacking energy: -102.848 Base-Backbone interact. energy: 0.409 local terms energy: -113.479604 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -26.104 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: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -235.742540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.742540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.742540 (E_RNA) where: Base-Base interactions energy: -145.628 where: short stacking energy: -69.467 Base-Backbone interact. energy: 2.334 local terms energy: -92.448609 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -205.326859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.326859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.326859 (E_RNA) where: Base-Base interactions energy: -108.626 where: short stacking energy: -55.156 Base-Backbone interact. energy: 1.496 local terms energy: -98.197215 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -132.425873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.425873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.425873 (E_RNA) where: Base-Base interactions energy: -49.190 where: short stacking energy: -40.948 Base-Backbone interact. energy: 0.143 local terms energy: -83.379594 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -15.187 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: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -152.195670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.195670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.195670 (E_RNA) where: Base-Base interactions energy: -60.454 where: short stacking energy: -53.089 Base-Backbone interact. energy: -0.217 local terms energy: -91.524203 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -576.466470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.466470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466470 (E_RNA) where: Base-Base interactions energy: -415.330 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.005 local terms energy: -161.131984 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.454 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: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -557.977746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.977746 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.243 local terms energy: -169.113592 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -470.411757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.411757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.411757 (E_RNA) where: Base-Base interactions energy: -335.420 where: short stacking energy: -130.867 Base-Backbone interact. energy: 0.493 local terms energy: -135.484174 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -452.259962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.259962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.259962 (E_RNA) where: Base-Base interactions energy: -318.608 where: short stacking energy: -117.344 Base-Backbone interact. energy: -0.053 local terms energy: -133.599241 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -439.251444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.251444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.251444 (E_RNA) where: Base-Base interactions energy: -299.770 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.675 local terms energy: -138.807419 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -33.330 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: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -317.733930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.733930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.733930 (E_RNA) where: Base-Base interactions energy: -200.200 where: short stacking energy: -78.567 Base-Backbone interact. energy: -0.799 local terms energy: -116.735777 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -294.009861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.009861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.009861 (E_RNA) where: Base-Base interactions energy: -180.064 where: short stacking energy: -92.367 Base-Backbone interact. energy: -0.180 local terms energy: -113.765579 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -21.384 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: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -218.968232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.968232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.968232 (E_RNA) where: Base-Base interactions energy: -118.834 where: short stacking energy: -63.680 Base-Backbone interact. energy: -0.070 local terms energy: -100.064179 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -137.108683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.108683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.108683 (E_RNA) where: Base-Base interactions energy: -52.794 where: short stacking energy: -35.547 Base-Backbone interact. energy: -1.167 local terms energy: -87.030220 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -132.708668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.708668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.708668 (E_RNA) where: Base-Base interactions energy: -46.159 where: short stacking energy: -28.621 Base-Backbone interact. energy: 0.833 local terms energy: -87.381781 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -568.098977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.098977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.098977 (E_RNA) where: Base-Base interactions energy: -400.541 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.123 local terms energy: -167.435266 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -554.088429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.088429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.088429 (E_RNA) where: Base-Base interactions energy: -397.845 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.042 local terms energy: -156.202010 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -480.447811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.447811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.447811 (E_RNA) where: Base-Base interactions energy: -335.968 where: short stacking energy: -132.988 Base-Backbone interact. energy: -0.187 local terms energy: -144.292776 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -22.262 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -421.918174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.918174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.918174 (E_RNA) where: Base-Base interactions energy: -293.963 where: short stacking energy: -104.015 Base-Backbone interact. energy: -0.853 local terms energy: -127.101696 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -25.055 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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -441.663156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.663156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.663156 (E_RNA) where: Base-Base interactions energy: -316.773 where: short stacking energy: -107.792 Base-Backbone interact. energy: -0.468 local terms energy: -124.422121 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -30.743 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -313.684451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.684451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.684451 (E_RNA) where: Base-Base interactions energy: -203.002 where: short stacking energy: -79.747 Base-Backbone interact. energy: -1.065 local terms energy: -109.617628 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -290.520353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.520353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.520353 (E_RNA) where: Base-Base interactions energy: -187.276 where: short stacking energy: -85.953 Base-Backbone interact. energy: 2.581 local terms energy: -105.940802 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -219.965836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.965836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.965836 (E_RNA) where: Base-Base interactions energy: -113.833 where: short stacking energy: -60.835 Base-Backbone interact. energy: -0.620 local terms energy: -105.512794 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -138.539801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.539801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.539801 (E_RNA) where: Base-Base interactions energy: -55.882 where: short stacking energy: -29.945 Base-Backbone interact. energy: 1.386 local terms energy: -84.043943 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -2.096 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: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -121.940235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.940235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.940235 (E_RNA) where: Base-Base interactions energy: -43.489 where: short stacking energy: -33.067 Base-Backbone interact. energy: -2.883 local terms energy: -75.567950 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: 0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -570.277853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.277853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277853 (E_RNA) where: Base-Base interactions energy: -402.310 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.003 local terms energy: -167.965233 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -561.506682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.506682 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.018 local terms energy: -153.084830 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -479.220612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.220612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.220612 (E_RNA) where: Base-Base interactions energy: -341.167 where: short stacking energy: -136.991 Base-Backbone interact. energy: -1.682 local terms energy: -136.371747 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -35.910 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: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -438.170382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.170382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.170382 (E_RNA) where: Base-Base interactions energy: -305.524 where: short stacking energy: -112.054 Base-Backbone interact. energy: -0.007 local terms energy: -132.639099 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -36.035 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -428.486097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.486097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.486097 (E_RNA) where: Base-Base interactions energy: -305.523 where: short stacking energy: -115.221 Base-Backbone interact. energy: -0.381 local terms energy: -122.582053 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -330.463872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.463872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.463872 (E_RNA) where: Base-Base interactions energy: -212.314 where: short stacking energy: -95.283 Base-Backbone interact. energy: -0.112 local terms energy: -118.037598 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -21.226 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: 77 Temperature: 1.200000 Total energy: -288.981072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.981072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.981072 (E_RNA) where: Base-Base interactions energy: -175.551 where: short stacking energy: -77.726 Base-Backbone interact. energy: -0.663 local terms energy: -112.766718 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -14.881 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: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -229.642157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.642157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.642157 (E_RNA) where: Base-Base interactions energy: -133.431 where: short stacking energy: -64.943 Base-Backbone interact. energy: 0.321 local terms energy: -96.531979 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -6.079 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: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -140.059075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.059075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.059075 (E_RNA) where: Base-Base interactions energy: -48.880 where: short stacking energy: -46.456 Base-Backbone interact. energy: -0.271 local terms energy: -90.908136 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: 4.191 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: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -126.152675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.152675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.152675 (E_RNA) where: Base-Base interactions energy: -46.330 where: short stacking energy: -28.243 Base-Backbone interact. energy: -0.296 local terms energy: -79.526599 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: 4.848 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -568.207007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.207007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.207007 (E_RNA) where: Base-Base interactions energy: -401.844 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.290 local terms energy: -166.073286 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -560.732209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.732209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.732209 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.048 local terms energy: -158.321806 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -475.973487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.973487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.973487 (E_RNA) where: Base-Base interactions energy: -340.419 where: short stacking energy: -132.602 Base-Backbone interact. energy: -0.151 local terms energy: -135.403626 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -31.008 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -443.198155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.198155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.198155 (E_RNA) where: Base-Base interactions energy: -304.725 where: short stacking energy: -126.201 Base-Backbone interact. energy: -0.141 local terms energy: -138.332122 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -36.248 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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -428.058697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.058697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.058697 (E_RNA) where: Base-Base interactions energy: -295.890 where: short stacking energy: -109.244 Base-Backbone interact. energy: -0.474 local terms energy: -131.694914 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -21.376 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: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -352.672990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.672990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.672990 (E_RNA) where: Base-Base interactions energy: -232.088 where: short stacking energy: -98.670 Base-Backbone interact. energy: 3.161 local terms energy: -123.746414 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -17.252 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -354.376450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.376450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.376450 (E_RNA) where: Base-Base interactions energy: -240.124 where: short stacking energy: -110.880 Base-Backbone interact. energy: -0.218 local terms energy: -114.034538 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -213.593877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.593877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.593877 (E_RNA) where: Base-Base interactions energy: -128.603 where: short stacking energy: -67.088 Base-Backbone interact. energy: -0.101 local terms energy: -84.889179 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -131.844295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.844295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.844295 (E_RNA) where: Base-Base interactions energy: -55.455 where: short stacking energy: -23.816 Base-Backbone interact. energy: 1.276 local terms energy: -79.289474 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -125.455830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.455830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.455830 (E_RNA) where: Base-Base interactions energy: -44.427 where: short stacking energy: -27.402 Base-Backbone interact. energy: -0.286 local terms energy: -81.043386 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: 5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -568.265883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.265883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.265883 (E_RNA) where: Base-Base interactions energy: -398.354 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.084 local terms energy: -169.828499 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -27.460 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -559.170451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.170451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.170451 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.002 local terms energy: -161.284485 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -479.809194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.809194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.809194 (E_RNA) where: Base-Base interactions energy: -341.989 where: short stacking energy: -121.360 Base-Backbone interact. energy: -0.208 local terms energy: -137.611947 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -435.656523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.656523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.656523 (E_RNA) where: Base-Base interactions energy: -306.334 where: short stacking energy: -120.836 Base-Backbone interact. energy: 0.976 local terms energy: -130.298153 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -435.782108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.782108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.782108 (E_RNA) where: Base-Base interactions energy: -306.851 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.281 local terms energy: -128.649583 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -33.950 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: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -365.269954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.269954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.269954 (E_RNA) where: Base-Base interactions energy: -248.209 where: short stacking energy: -116.143 Base-Backbone interact. energy: -0.237 local terms energy: -116.823524 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -335.480293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.480293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.480293 (E_RNA) where: Base-Base interactions energy: -226.277 where: short stacking energy: -105.619 Base-Backbone interact. energy: -0.835 local terms energy: -108.368624 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -15.149 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -217.161301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.161301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.161301 (E_RNA) where: Base-Base interactions energy: -135.334 where: short stacking energy: -70.635 Base-Backbone interact. energy: -1.645 local terms energy: -81.299276 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -163.941269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.941269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.941269 (E_RNA) where: Base-Base interactions energy: -86.779 where: short stacking energy: -47.298 Base-Backbone interact. energy: 2.669 local terms energy: -79.831769 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -0.753 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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -117.978002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.978002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.978002 (E_RNA) where: Base-Base interactions energy: -35.063 where: short stacking energy: -25.183 Base-Backbone interact. energy: -1.080 local terms energy: -81.834917 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: 0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -566.352514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.352514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.352514 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.012 local terms energy: -168.906331 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -553.490983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.490983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490983 (E_RNA) where: Base-Base interactions energy: -394.459 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.001 local terms energy: -159.031365 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -481.693667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.693667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.693667 (E_RNA) where: Base-Base interactions energy: -341.288 where: short stacking energy: -127.655 Base-Backbone interact. energy: -1.055 local terms energy: -139.351055 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -34.935 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -430.177683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.177683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.177683 (E_RNA) where: Base-Base interactions energy: -293.016 where: short stacking energy: -105.053 Base-Backbone interact. energy: -0.886 local terms energy: -136.275753 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -28.954 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: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -433.148259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.148259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.148259 (E_RNA) where: Base-Base interactions energy: -294.702 where: short stacking energy: -119.570 Base-Backbone interact. energy: -1.319 local terms energy: -137.127675 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -369.140073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.140073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.140073 (E_RNA) where: Base-Base interactions energy: -235.693 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.219 local terms energy: -133.227671 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -28.919 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: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -311.653956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.653956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.653956 (E_RNA) where: Base-Base interactions energy: -197.185 where: short stacking energy: -88.070 Base-Backbone interact. energy: -0.089 local terms energy: -115.127721 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -228.347183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.347183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.347183 (E_RNA) where: Base-Base interactions energy: -139.165 where: short stacking energy: -82.712 Base-Backbone interact. energy: -0.058 local terms energy: -89.123888 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -130.486546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.486546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.486546 (E_RNA) where: Base-Base interactions energy: -48.426 where: short stacking energy: -48.038 Base-Backbone interact. energy: -0.389 local terms energy: -82.315720 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -17.969 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: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -134.386841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.386841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.386841 (E_RNA) where: Base-Base interactions energy: -38.571 where: short stacking energy: -22.093 Base-Backbone interact. energy: 0.995 local terms energy: -96.811070 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: 4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -574.434671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.434671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.434671 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.002 local terms energy: -171.230799 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.823 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: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -558.819040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.819040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.819040 (E_RNA) where: Base-Base interactions energy: -398.992 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.054 local terms energy: -159.773304 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -483.776732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.776732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.776732 (E_RNA) where: Base-Base interactions energy: -337.794 where: short stacking energy: -130.051 Base-Backbone interact. energy: -0.791 local terms energy: -145.191852 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -440.162232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.162232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.162232 (E_RNA) where: Base-Base interactions energy: -296.222 where: short stacking energy: -125.762 Base-Backbone interact. energy: -0.860 local terms energy: -143.080140 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -418.731615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.731615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.731615 (E_RNA) where: Base-Base interactions energy: -297.497 where: short stacking energy: -101.686 Base-Backbone interact. energy: 0.966 local terms energy: -122.200621 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -360.473581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.473581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.473581 (E_RNA) where: Base-Base interactions energy: -233.493 where: short stacking energy: -110.285 Base-Backbone interact. energy: -1.226 local terms energy: -125.755264 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -333.184846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.184846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.184846 (E_RNA) where: Base-Base interactions energy: -219.676 where: short stacking energy: -84.708 Base-Backbone interact. energy: -0.162 local terms energy: -113.346494 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -209.010541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.010541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.010541 (E_RNA) where: Base-Base interactions energy: -109.504 where: short stacking energy: -56.838 Base-Backbone interact. energy: -1.180 local terms energy: -98.326481 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -133.339919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.339919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.339919 (E_RNA) where: Base-Base interactions energy: -57.398 where: short stacking energy: -34.019 Base-Backbone interact. energy: -1.002 local terms energy: -74.940121 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: 7.519 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: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -119.747038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.747038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.747038 (E_RNA) where: Base-Base interactions energy: -30.192 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.613 local terms energy: -88.942192 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: 0.893 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: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -574.869772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.869772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.869772 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.123 local terms energy: -169.147260 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -559.745342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.745342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.745342 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.004 local terms energy: -164.741538 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -486.498255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.498255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.498255 (E_RNA) where: Base-Base interactions energy: -344.006 where: short stacking energy: -138.320 Base-Backbone interact. energy: -0.592 local terms energy: -141.900301 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -36.432 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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -449.346478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.346478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.346478 (E_RNA) where: Base-Base interactions energy: -308.263 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.583 local terms energy: -140.501340 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -425.457302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.457302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.457302 (E_RNA) where: Base-Base interactions energy: -298.753 where: short stacking energy: -113.074 Base-Backbone interact. energy: -0.084 local terms energy: -126.620991 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -21.011 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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -377.509872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.509872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.509872 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -118.064 Base-Backbone interact. energy: -0.324 local terms energy: -116.248236 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -318.119217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.119217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.119217 (E_RNA) where: Base-Base interactions energy: -213.660 where: short stacking energy: -85.425 Base-Backbone interact. energy: 0.622 local terms energy: -105.080711 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -14.578 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: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -199.254711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.254711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.254711 (E_RNA) where: Base-Base interactions energy: -90.513 where: short stacking energy: -55.933 Base-Backbone interact. energy: 2.011 local terms energy: -111.040200 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -158.805568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.805568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.805568 (E_RNA) where: Base-Base interactions energy: -60.258 where: short stacking energy: -53.811 Base-Backbone interact. energy: 0.815 local terms energy: -99.362366 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -6.296 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -133.753981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.753981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.753981 (E_RNA) where: Base-Base interactions energy: -43.067 where: short stacking energy: -43.058 Base-Backbone interact. energy: -0.243 local terms energy: -90.543606 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -569.146077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.146077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.146077 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.002 local terms energy: -155.596224 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -559.836990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.836990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.836990 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.054 local terms energy: -159.189125 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -22.905 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -482.169825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.169825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.169825 (E_RNA) where: Base-Base interactions energy: -339.382 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.616 local terms energy: -142.171615 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -434.338082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.338082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.338082 (E_RNA) where: Base-Base interactions energy: -295.361 where: short stacking energy: -119.549 Base-Backbone interact. energy: -0.096 local terms energy: -140.206362 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -423.938197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.938197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.938197 (E_RNA) where: Base-Base interactions energy: -303.535 where: short stacking energy: -96.480 Base-Backbone interact. energy: -0.359 local terms energy: -120.044445 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -379.369901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.369901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.369901 (E_RNA) where: Base-Base interactions energy: -245.402 where: short stacking energy: -103.738 Base-Backbone interact. energy: 0.186 local terms energy: -134.154594 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -34.131 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -326.096374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.096374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.096374 (E_RNA) where: Base-Base interactions energy: -221.089 where: short stacking energy: -87.522 Base-Backbone interact. energy: -0.259 local terms energy: -104.747838 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -16.937 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: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -212.349806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.349806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.349806 (E_RNA) where: Base-Base interactions energy: -124.838 where: short stacking energy: -60.888 Base-Backbone interact. energy: 0.385 local terms energy: -87.896558 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -144.816831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.816831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.816831 (E_RNA) where: Base-Base interactions energy: -63.100 where: short stacking energy: -42.522 Base-Backbone interact. energy: -0.502 local terms energy: -81.214945 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: 4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -135.189245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.189245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.189245 (E_RNA) where: Base-Base interactions energy: -63.203 where: short stacking energy: -38.620 Base-Backbone interact. energy: -0.739 local terms energy: -71.477044 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: 1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -564.255369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.255369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.255369 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.042 local terms energy: -160.735476 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -560.238517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.238517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238517 (E_RNA) where: Base-Base interactions energy: -396.365 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.054 local terms energy: -163.818962 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.550 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -467.912023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.912023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.912023 (E_RNA) where: Base-Base interactions energy: -330.837 where: short stacking energy: -128.037 Base-Backbone interact. energy: -0.614 local terms energy: -136.461016 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -32.883 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: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -430.584515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.584515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.584515 (E_RNA) where: Base-Base interactions energy: -295.044 where: short stacking energy: -114.555 Base-Backbone interact. energy: -0.176 local terms energy: -135.364666 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -31.639 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -446.778099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.778099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.778099 (E_RNA) where: Base-Base interactions energy: -316.070 where: short stacking energy: -115.778 Base-Backbone interact. energy: -1.703 local terms energy: -129.006075 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -34.819 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -369.770836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.770836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.770836 (E_RNA) where: Base-Base interactions energy: -240.698 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.118 local terms energy: -128.955036 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -26.379 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: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -333.840706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.840706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.840706 (E_RNA) where: Base-Base interactions energy: -222.765 where: short stacking energy: -89.850 Base-Backbone interact. energy: -0.686 local terms energy: -110.389654 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -21.037 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: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -239.159513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.159513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.159513 (E_RNA) where: Base-Base interactions energy: -132.440 where: short stacking energy: -61.614 Base-Backbone interact. energy: -0.488 local terms energy: -106.231743 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -14.561 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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -140.953521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.953521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.953521 (E_RNA) where: Base-Base interactions energy: -43.176 where: short stacking energy: -41.097 Base-Backbone interact. energy: -1.069 local terms energy: -96.707861 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -119.256987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.256987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.256987 (E_RNA) where: Base-Base interactions energy: -33.544 where: short stacking energy: -30.755 Base-Backbone interact. energy: -0.667 local terms energy: -87.118956 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: 1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -566.076106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.076106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.076106 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.280 local terms energy: -163.260443 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -50.418 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: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -562.871670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.871670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.871670 (E_RNA) where: Base-Base interactions energy: -408.081 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.292 local terms energy: -154.498172 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -25.324 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -479.370793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.370793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.370793 (E_RNA) where: Base-Base interactions energy: -336.265 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.685 local terms energy: -142.421236 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -465.018983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.018983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.018983 (E_RNA) where: Base-Base interactions energy: -335.069 where: short stacking energy: -117.082 Base-Backbone interact. energy: -1.192 local terms energy: -128.758217 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -428.749921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.749921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.749921 (E_RNA) where: Base-Base interactions energy: -294.406 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.197 local terms energy: -134.146915 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -360.245784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.245784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.245784 (E_RNA) where: Base-Base interactions energy: -237.245 where: short stacking energy: -107.826 Base-Backbone interact. energy: 0.670 local terms energy: -123.669957 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -337.767828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.767828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.767828 (E_RNA) where: Base-Base interactions energy: -215.888 where: short stacking energy: -107.855 Base-Backbone interact. energy: -0.193 local terms energy: -121.687211 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -237.107230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.107230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.107230 (E_RNA) where: Base-Base interactions energy: -149.460 where: short stacking energy: -66.774 Base-Backbone interact. energy: -0.443 local terms energy: -87.203777 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -138.181161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.181161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.181161 (E_RNA) where: Base-Base interactions energy: -56.815 where: short stacking energy: -44.206 Base-Backbone interact. energy: 0.293 local terms energy: -81.658803 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: 2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -131.942341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.942341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.942341 (E_RNA) where: Base-Base interactions energy: -60.169 where: short stacking energy: -33.949 Base-Backbone interact. energy: 0.060 local terms energy: -71.832734 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: 4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -562.120456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.120456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.120456 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.006 local terms energy: -162.815606 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -47.203 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -552.576833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.576833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576833 (E_RNA) where: Base-Base interactions energy: -394.052 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.615 local terms energy: -157.909556 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -476.896609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.896609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.896609 (E_RNA) where: Base-Base interactions energy: -341.797 where: short stacking energy: -127.507 Base-Backbone interact. energy: -1.854 local terms energy: -133.245619 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -24.945 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -478.382688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.382688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.382688 (E_RNA) where: Base-Base interactions energy: -341.270 where: short stacking energy: -131.913 Base-Backbone interact. energy: -0.835 local terms energy: -136.278382 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -41.207 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -415.752953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.752953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.752953 (E_RNA) where: Base-Base interactions energy: -287.401 where: short stacking energy: -114.660 Base-Backbone interact. energy: -0.253 local terms energy: -128.099907 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -361.005703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.005703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.005703 (E_RNA) where: Base-Base interactions energy: -233.035 where: short stacking energy: -99.654 Base-Backbone interact. energy: 0.216 local terms energy: -128.187316 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -25.226 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -298.471328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.471328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.471328 (E_RNA) where: Base-Base interactions energy: -201.203 where: short stacking energy: -68.847 Base-Backbone interact. energy: 1.232 local terms energy: -98.500455 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -7.960 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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -219.791667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.791667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.791667 (E_RNA) where: Base-Base interactions energy: -124.940 where: short stacking energy: -67.769 Base-Backbone interact. energy: -1.062 local terms energy: -93.789871 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -11.503 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -133.783983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.783983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.783983 (E_RNA) where: Base-Base interactions energy: -34.979 where: short stacking energy: -28.438 Base-Backbone interact. energy: 0.185 local terms energy: -98.989930 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -123.208327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.208327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.208327 (E_RNA) where: Base-Base interactions energy: -36.902 where: short stacking energy: -32.139 Base-Backbone interact. energy: -0.910 local terms energy: -85.396351 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: 2.798 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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -565.605965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.605965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.605965 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.005 local terms energy: -164.489601 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -23.237 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -562.835951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.835951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.835951 (E_RNA) where: Base-Base interactions energy: -384.152 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.008 local terms energy: -178.675463 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -27.761 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -473.250181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.250181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.250181 (E_RNA) where: Base-Base interactions energy: -333.628 where: short stacking energy: -132.522 Base-Backbone interact. energy: -0.276 local terms energy: -139.345806 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -37.727 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: 87 Temperature: 1.050000 Total energy: -454.013041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.013041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.013041 (E_RNA) where: Base-Base interactions energy: -324.981 where: short stacking energy: -111.288 Base-Backbone interact. energy: -0.461 local terms energy: -128.571410 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -28.111 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: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -419.884337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.884337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.884337 (E_RNA) where: Base-Base interactions energy: -289.676 where: short stacking energy: -114.692 Base-Backbone interact. energy: -0.154 local terms energy: -130.054846 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -336.677874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.677874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.677874 (E_RNA) where: Base-Base interactions energy: -219.297 where: short stacking energy: -99.324 Base-Backbone interact. energy: -0.659 local terms energy: -116.721826 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -353.540680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.540680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.540680 (E_RNA) where: Base-Base interactions energy: -233.505 where: short stacking energy: -101.455 Base-Backbone interact. energy: 0.475 local terms energy: -120.781503 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -158.056426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.056426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.056426 (E_RNA) where: Base-Base interactions energy: -59.510 where: short stacking energy: -51.348 Base-Backbone interact. energy: -0.630 local terms energy: -97.916346 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -210.316745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.316745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.316745 (E_RNA) where: Base-Base interactions energy: -125.331 where: short stacking energy: -49.770 Base-Backbone interact. energy: -0.603 local terms energy: -84.833855 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: 0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -126.117763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.117763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.117763 (E_RNA) where: Base-Base interactions energy: -46.458 where: short stacking energy: -33.294 Base-Backbone interact. energy: 3.222 local terms energy: -83.016732 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: 1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -571.160996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.160996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.160996 (E_RNA) where: Base-Base interactions energy: -404.416 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.001 local terms energy: -166.744618 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.489 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: 88 Temperature: 0.950000 Total energy: -560.218234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.218234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.218234 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.006 local terms energy: -164.324747 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -493.170121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.170121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.170121 (E_RNA) where: Base-Base interactions energy: -344.696 where: short stacking energy: -137.824 Base-Backbone interact. energy: -1.052 local terms energy: -147.422099 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -443.734784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.734784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.734784 (E_RNA) where: Base-Base interactions energy: -316.647 where: short stacking energy: -112.017 Base-Backbone interact. energy: -1.085 local terms energy: -126.003441 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -432.612677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.612677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.612677 (E_RNA) where: Base-Base interactions energy: -297.774 where: short stacking energy: -112.899 Base-Backbone interact. energy: -0.266 local terms energy: -134.573163 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -355.695586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.695586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.695586 (E_RNA) where: Base-Base interactions energy: -228.416 where: short stacking energy: -109.858 Base-Backbone interact. energy: 0.243 local terms energy: -127.839348 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -354.531273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.531273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.531273 (E_RNA) where: Base-Base interactions energy: -231.327 where: short stacking energy: -101.477 Base-Backbone interact. energy: -0.586 local terms energy: -122.618374 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -157.379079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.379079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.379079 (E_RNA) where: Base-Base interactions energy: -65.345 where: short stacking energy: -48.483 Base-Backbone interact. energy: -0.294 local terms energy: -91.740343 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -12.431 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: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -145.077496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.077496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.077496 (E_RNA) where: Base-Base interactions energy: -73.280 where: short stacking energy: -47.188 Base-Backbone interact. energy: 0.333 local terms energy: -73.084205 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -188.768889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.768889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.768889 (E_RNA) where: Base-Base interactions energy: -111.232 where: short stacking energy: -55.024 Base-Backbone interact. energy: 0.824 local terms energy: -78.361833 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -567.763455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.763455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.763455 (E_RNA) where: Base-Base interactions energy: -401.852 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.123 local terms energy: -165.789118 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -565.952230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.952230 (E_RNA) where: Base-Base interactions energy: -405.933 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.001 local terms energy: -160.018914 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -485.768496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.768496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.768496 (E_RNA) where: Base-Base interactions energy: -345.140 where: short stacking energy: -133.792 Base-Backbone interact. energy: -0.992 local terms energy: -139.636360 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -438.484473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.484473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.484473 (E_RNA) where: Base-Base interactions energy: -300.793 where: short stacking energy: -123.513 Base-Backbone interact. energy: -0.205 local terms energy: -137.486390 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -34.248 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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -429.356632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.356632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.356632 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -110.338 Base-Backbone interact. energy: -0.907 local terms energy: -128.813183 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -363.385117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.385117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.385117 (E_RNA) where: Base-Base interactions energy: -232.748 where: short stacking energy: -103.142 Base-Backbone interact. energy: -0.046 local terms energy: -130.590503 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -326.731071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.731071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.731071 (E_RNA) where: Base-Base interactions energy: -215.966 where: short stacking energy: -91.335 Base-Backbone interact. energy: 1.647 local terms energy: -112.411509 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -134.680967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.680967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.680967 (E_RNA) where: Base-Base interactions energy: -62.401 where: short stacking energy: -37.975 Base-Backbone interact. energy: -1.437 local terms energy: -70.843558 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -139.058975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.058975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.058975 (E_RNA) where: Base-Base interactions energy: -58.480 where: short stacking energy: -39.596 Base-Backbone interact. energy: -0.098 local terms energy: -80.480945 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -1.859 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: 89 Temperature: 1.350000 Total energy: -243.110780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.110780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.110780 (E_RNA) where: Base-Base interactions energy: -157.724 where: short stacking energy: -74.430 Base-Backbone interact. energy: -0.257 local terms energy: -85.129876 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -557.968980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.968980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.968980 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.003 local terms energy: -153.547265 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -567.204827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.204827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.204827 (E_RNA) where: Base-Base interactions energy: -398.138 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.000 local terms energy: -169.066641 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -49.664 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: 90 Temperature: 1.000000 Total energy: -454.931741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.931741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.931741 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -131.194 Base-Backbone interact. energy: -0.292 local terms energy: -142.373081 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -458.966735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.966735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.966735 (E_RNA) where: Base-Base interactions energy: -320.283 where: short stacking energy: -123.385 Base-Backbone interact. energy: -1.020 local terms energy: -137.663502 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -432.476952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.476952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.476952 (E_RNA) where: Base-Base interactions energy: -313.718 where: short stacking energy: -117.038 Base-Backbone interact. energy: -1.125 local terms energy: -117.634605 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -353.154840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.154840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.154840 (E_RNA) where: Base-Base interactions energy: -237.723 where: short stacking energy: -114.304 Base-Backbone interact. energy: -0.502 local terms energy: -114.929681 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -320.040359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.040359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.040359 (E_RNA) where: Base-Base interactions energy: -209.466 where: short stacking energy: -89.226 Base-Backbone interact. energy: 0.727 local terms energy: -111.776681 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -137.752248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.752248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.752248 (E_RNA) where: Base-Base interactions energy: -45.279 where: short stacking energy: -37.173 Base-Backbone interact. energy: 0.254 local terms energy: -92.726769 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -237.896602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.896602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.896602 (E_RNA) where: Base-Base interactions energy: -144.903 where: short stacking energy: -57.740 Base-Backbone interact. energy: -1.507 local terms energy: -91.487310 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -5.665 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -124.606455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.606455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.606455 (E_RNA) where: Base-Base interactions energy: -48.941 where: short stacking energy: -27.747 Base-Backbone interact. energy: 1.501 local terms energy: -77.166642 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: 1.628 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: 91 Temperature: 0.900000 Total energy: -566.591429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.591429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591429 (E_RNA) where: Base-Base interactions energy: -407.289 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.239 local terms energy: -159.063406 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -45.605 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -562.641479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.641479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641479 (E_RNA) where: Base-Base interactions energy: -396.443 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.002 local terms energy: -166.196333 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -48.621 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: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -456.632246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.632246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.632246 (E_RNA) where: Base-Base interactions energy: -313.906 where: short stacking energy: -128.445 Base-Backbone interact. energy: -0.202 local terms energy: -142.523580 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -36.673 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: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -465.196075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.196075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.196075 (E_RNA) where: Base-Base interactions energy: -335.039 where: short stacking energy: -132.066 Base-Backbone interact. energy: -1.712 local terms energy: -128.445203 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -424.342367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.342367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.342367 (E_RNA) where: Base-Base interactions energy: -302.701 where: short stacking energy: -106.081 Base-Backbone interact. energy: -0.041 local terms energy: -121.600306 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -25.109 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -363.190348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.190348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.190348 (E_RNA) where: Base-Base interactions energy: -236.003 where: short stacking energy: -102.844 Base-Backbone interact. energy: -1.286 local terms energy: -125.901282 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -25.988 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: 91 Temperature: 1.200000 Total energy: -330.003212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.003212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.003212 (E_RNA) where: Base-Base interactions energy: -214.775 where: short stacking energy: -85.331 Base-Backbone interact. energy: 2.525 local terms energy: -117.753431 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -232.925750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.925750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.925750 (E_RNA) where: Base-Base interactions energy: -131.537 where: short stacking energy: -63.783 Base-Backbone interact. energy: -0.224 local terms energy: -105.155337 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.937 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: 3.991 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -137.448486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.448486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.448486 (E_RNA) where: Base-Base interactions energy: -58.192 where: short stacking energy: -43.757 Base-Backbone interact. energy: -0.381 local terms energy: -78.875174 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -132.485942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.485942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.485942 (E_RNA) where: Base-Base interactions energy: -48.375 where: short stacking energy: -26.431 Base-Backbone interact. energy: -1.786 local terms energy: -82.324799 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -564.964980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.964980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.964980 (E_RNA) where: Base-Base interactions energy: -403.710 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.003 local terms energy: -161.251820 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -569.020823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020823 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.002 local terms energy: -165.990432 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -480.966868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.966868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.966868 (E_RNA) where: Base-Base interactions energy: -332.921 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.347 local terms energy: -147.698925 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -435.981015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.981015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.981015 (E_RNA) where: Base-Base interactions energy: -300.014 where: short stacking energy: -119.257 Base-Backbone interact. energy: -0.304 local terms energy: -135.663578 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -432.907526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.907526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.907526 (E_RNA) where: Base-Base interactions energy: -306.466 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.253 local terms energy: -126.188343 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -25.208 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: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -363.161663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.161663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.161663 (E_RNA) where: Base-Base interactions energy: -246.192 where: short stacking energy: -108.122 Base-Backbone interact. energy: -0.260 local terms energy: -116.708698 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -24.549 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: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -224.638741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.638741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.638741 (E_RNA) where: Base-Base interactions energy: -123.436 where: short stacking energy: -61.406 Base-Backbone interact. energy: -0.041 local terms energy: -101.161189 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -12.696 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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -324.314575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.314575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.314575 (E_RNA) where: Base-Base interactions energy: -203.795 where: short stacking energy: -95.659 Base-Backbone interact. energy: -0.104 local terms energy: -120.415577 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -144.745456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.745456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.745456 (E_RNA) where: Base-Base interactions energy: -63.174 where: short stacking energy: -33.166 Base-Backbone interact. energy: 0.033 local terms energy: -81.604234 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -8.166 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -128.703314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.703314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.703314 (E_RNA) where: Base-Base interactions energy: -59.676 where: short stacking energy: -33.472 Base-Backbone interact. energy: 0.473 local terms energy: -69.500133 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: 9.902 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: 93 Temperature: 0.900000 Total energy: -576.072890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.072890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.072890 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.014 local terms energy: -163.997620 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -52.161 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -563.848569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.848569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848569 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.001 local terms energy: -160.169085 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.528 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -483.718382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.718382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.718382 (E_RNA) where: Base-Base interactions energy: -333.742 where: short stacking energy: -137.868 Base-Backbone interact. energy: -0.640 local terms energy: -149.335921 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -38.303 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: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -453.676511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.676511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.676511 (E_RNA) where: Base-Base interactions energy: -315.624 where: short stacking energy: -131.047 Base-Backbone interact. energy: -0.004 local terms energy: -138.048526 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -448.375771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.375771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.375771 (E_RNA) where: Base-Base interactions energy: -310.316 where: short stacking energy: -111.078 Base-Backbone interact. energy: -1.039 local terms energy: -137.020581 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -366.425565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.425565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.425565 (E_RNA) where: Base-Base interactions energy: -240.499 where: short stacking energy: -108.621 Base-Backbone interact. energy: 1.164 local terms energy: -127.090097 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -216.078586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.078586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.078586 (E_RNA) where: Base-Base interactions energy: -119.626 where: short stacking energy: -58.156 Base-Backbone interact. energy: 0.726 local terms energy: -97.178471 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -6.866 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: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -332.009277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.009277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.009277 (E_RNA) where: Base-Base interactions energy: -215.254 where: short stacking energy: -97.957 Base-Backbone interact. energy: 1.042 local terms energy: -117.797166 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -19.438 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: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -133.147175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.147175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.147175 (E_RNA) where: Base-Base interactions energy: -63.108 where: short stacking energy: -26.650 Base-Backbone interact. energy: 1.830 local terms energy: -71.868694 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: 4.897 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: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -116.499241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.499241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.499241 (E_RNA) where: Base-Base interactions energy: -34.163 where: short stacking energy: -27.433 Base-Backbone interact. energy: -1.025 local terms energy: -81.310491 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: 7.275 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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -566.209448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.209448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.209448 (E_RNA) where: Base-Base interactions energy: -402.481 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.044 local terms energy: -163.684776 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -23.217 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -565.415568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.415568 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.003 local terms energy: -158.618371 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -492.079848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.079848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.079848 (E_RNA) where: Base-Base interactions energy: -348.138 where: short stacking energy: -129.288 Base-Backbone interact. energy: -1.434 local terms energy: -142.507405 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -446.038466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.038466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.038466 (E_RNA) where: Base-Base interactions energy: -313.613 where: short stacking energy: -131.717 Base-Backbone interact. energy: -0.903 local terms energy: -131.522099 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -35.521 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -427.345511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.345511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.345511 (E_RNA) where: Base-Base interactions energy: -294.076 where: short stacking energy: -117.575 Base-Backbone interact. energy: -0.445 local terms energy: -132.825469 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -33.517 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -328.524658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.524658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.524658 (E_RNA) where: Base-Base interactions energy: -215.726 where: short stacking energy: -100.632 Base-Backbone interact. energy: -0.290 local terms energy: -112.508788 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -18.607 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -360.075169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.075169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.075169 (E_RNA) where: Base-Base interactions energy: -246.023 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.970 local terms energy: -113.082777 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -228.784466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.784466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.784466 (E_RNA) where: Base-Base interactions energy: -124.987 where: short stacking energy: -51.741 Base-Backbone interact. energy: -0.958 local terms energy: -103.407237 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -135.317766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.317766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.317766 (E_RNA) where: Base-Base interactions energy: -53.523 where: short stacking energy: -37.526 Base-Backbone interact. energy: -0.174 local terms energy: -81.620319 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: 5.216 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: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -133.073787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.073787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.073787 (E_RNA) where: Base-Base interactions energy: -59.025 where: short stacking energy: -40.913 Base-Backbone interact. energy: -0.707 local terms energy: -73.341809 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -9.512 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -567.412875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.412875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.412875 (E_RNA) where: Base-Base interactions energy: -404.677 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.004 local terms energy: -162.731792 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -26.093 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -560.989259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.989259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.989259 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.127 local terms energy: -157.383050 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -482.944209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.944209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.944209 (E_RNA) where: Base-Base interactions energy: -339.217 where: short stacking energy: -144.385 Base-Backbone interact. energy: -1.565 local terms energy: -142.162032 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -451.610074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.610074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.610074 (E_RNA) where: Base-Base interactions energy: -306.496 where: short stacking energy: -125.793 Base-Backbone interact. energy: -0.163 local terms energy: -144.950705 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -437.057977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.057977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.057977 (E_RNA) where: Base-Base interactions energy: -303.440 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.316 local terms energy: -133.302239 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -397.301380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.301380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.301380 (E_RNA) where: Base-Base interactions energy: -280.493 where: short stacking energy: -115.217 Base-Backbone interact. energy: -0.345 local terms energy: -116.462650 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -318.368277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.368277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.368277 (E_RNA) where: Base-Base interactions energy: -207.521 where: short stacking energy: -84.903 Base-Backbone interact. energy: 1.623 local terms energy: -112.642511 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -195.282590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.282590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.282590 (E_RNA) where: Base-Base interactions energy: -89.048 where: short stacking energy: -47.393 Base-Backbone interact. energy: -0.869 local terms energy: -105.393241 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -140.623847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.623847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.623847 (E_RNA) where: Base-Base interactions energy: -58.750 where: short stacking energy: -39.690 Base-Backbone interact. energy: -0.268 local terms energy: -81.606028 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -12.659 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: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -122.975155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.975155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.975155 (E_RNA) where: Base-Base interactions energy: -38.269 where: short stacking energy: -25.789 Base-Backbone interact. energy: -0.777 local terms energy: -83.928975 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -572.812582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.812582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.812582 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.002 local terms energy: -157.551476 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -566.590874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590874 (E_RNA) where: Base-Base interactions energy: -398.998 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.175 local terms energy: -167.418558 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -489.982643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.982643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.982643 (E_RNA) where: Base-Base interactions energy: -339.585 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.027 local terms energy: -150.370353 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -490.856384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.856384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.856384 (E_RNA) where: Base-Base interactions energy: -342.619 where: short stacking energy: -139.526 Base-Backbone interact. energy: -0.817 local terms energy: -147.566560 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -429.455291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.455291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.455291 (E_RNA) where: Base-Base interactions energy: -322.898 where: short stacking energy: -121.973 Base-Backbone interact. energy: -0.702 local terms energy: -105.854869 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -29.808 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: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -384.307368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.307368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.307368 (E_RNA) where: Base-Base interactions energy: -270.746 where: short stacking energy: -111.992 Base-Backbone interact. energy: -0.518 local terms energy: -113.043972 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -344.777292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.777292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.777292 (E_RNA) where: Base-Base interactions energy: -214.862 where: short stacking energy: -95.339 Base-Backbone interact. energy: -2.481 local terms energy: -127.433850 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -256.081450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.081450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.081450 (E_RNA) where: Base-Base interactions energy: -156.616 where: short stacking energy: -69.370 Base-Backbone interact. energy: 1.240 local terms energy: -100.705781 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -153.345601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.345601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.345601 (E_RNA) where: Base-Base interactions energy: -68.343 where: short stacking energy: -49.003 Base-Backbone interact. energy: 0.619 local terms energy: -85.621902 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: 1.725 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: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -140.239366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.239366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.239366 (E_RNA) where: Base-Base interactions energy: -55.182 where: short stacking energy: -29.905 Base-Backbone interact. energy: -1.941 local terms energy: -83.116312 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -567.999062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.999062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999062 (E_RNA) where: Base-Base interactions energy: -409.469 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.280 local terms energy: -158.250423 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -555.908708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.908708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.908708 (E_RNA) where: Base-Base interactions energy: -395.349 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.000 local terms energy: -160.559611 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.276 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: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -499.791179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.791179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.791179 (E_RNA) where: Base-Base interactions energy: -345.034 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.093 local terms energy: -155.199102 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -442.175611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.175611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.175611 (E_RNA) where: Base-Base interactions energy: -304.721 where: short stacking energy: -117.101 Base-Backbone interact. energy: -0.461 local terms energy: -137.951673 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -465.937170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.937170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.937170 (E_RNA) where: Base-Base interactions energy: -329.733 where: short stacking energy: -130.374 Base-Backbone interact. energy: -0.671 local terms energy: -136.417683 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -362.897015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.897015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.897015 (E_RNA) where: Base-Base interactions energy: -251.929 where: short stacking energy: -91.672 Base-Backbone interact. energy: -0.526 local terms energy: -110.441876 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -22.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -339.414756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.414756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.414756 (E_RNA) where: Base-Base interactions energy: -215.450 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.360 local terms energy: -123.604959 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -227.196242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.196242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.196242 (E_RNA) where: Base-Base interactions energy: -118.542 where: short stacking energy: -60.828 Base-Backbone interact. energy: -1.025 local terms energy: -107.628868 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -155.318641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.318641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.318641 (E_RNA) where: Base-Base interactions energy: -77.862 where: short stacking energy: -26.686 Base-Backbone interact. energy: 0.554 local terms energy: -78.010610 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: 3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -144.428066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.428066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.428066 (E_RNA) where: Base-Base interactions energy: -52.946 where: short stacking energy: -47.394 Base-Backbone interact. energy: 0.356 local terms energy: -91.837413 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -560.077613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.077613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.077613 (E_RNA) where: Base-Base interactions energy: -406.099 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.043 local terms energy: -153.936030 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -563.598736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.598736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.598736 (E_RNA) where: Base-Base interactions energy: -399.643 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.293 local terms energy: -163.663106 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -502.189348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.189348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.189348 (E_RNA) where: Base-Base interactions energy: -354.042 where: short stacking energy: -138.499 Base-Backbone interact. energy: -0.048 local terms energy: -148.098879 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -425.223608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.223608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.223608 (E_RNA) where: Base-Base interactions energy: -297.067 where: short stacking energy: -113.328 Base-Backbone interact. energy: -0.815 local terms energy: -128.332500 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -457.985156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.985156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.985156 (E_RNA) where: Base-Base interactions energy: -320.146 where: short stacking energy: -126.122 Base-Backbone interact. energy: 1.542 local terms energy: -139.457831 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -344.576925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.576925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.576925 (E_RNA) where: Base-Base interactions energy: -223.324 where: short stacking energy: -92.104 Base-Backbone interact. energy: 0.018 local terms energy: -121.271451 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -212.319520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.319520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.319520 (E_RNA) where: Base-Base interactions energy: -113.135 where: short stacking energy: -57.122 Base-Backbone interact. energy: -0.829 local terms energy: -98.356241 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -348.991423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.991423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.991423 (E_RNA) where: Base-Base interactions energy: -231.606 where: short stacking energy: -103.559 Base-Backbone interact. energy: -0.949 local terms energy: -116.507932 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -140.033884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.033884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.033884 (E_RNA) where: Base-Base interactions energy: -56.937 where: short stacking energy: -28.893 Base-Backbone interact. energy: -0.201 local terms energy: -83.981990 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: 8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -129.652013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.652013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.652013 (E_RNA) where: Base-Base interactions energy: -63.428 where: short stacking energy: -31.389 Base-Backbone interact. energy: 0.844 local terms energy: -67.067849 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: 3.404 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -566.724066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.724066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724066 (E_RNA) where: Base-Base interactions energy: -395.953 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.576 local terms energy: -170.195020 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -563.047870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.047870 (E_RNA) where: Base-Base interactions energy: -400.415 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.002 local terms energy: -162.630287 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -537.619815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.619815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.619815 (E_RNA) where: Base-Base interactions energy: -387.920 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.305 local terms energy: -149.394779 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -456.262877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.262877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.262877 (E_RNA) where: Base-Base interactions energy: -325.371 where: short stacking energy: -122.938 Base-Backbone interact. energy: -0.364 local terms energy: -130.770928 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -409.619147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.619147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.619147 (E_RNA) where: Base-Base interactions energy: -281.135 where: short stacking energy: -95.776 Base-Backbone interact. energy: 0.496 local terms energy: -128.980783 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -26.387 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -348.968747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.968747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.968747 (E_RNA) where: Base-Base interactions energy: -222.295 where: short stacking energy: -101.059 Base-Backbone interact. energy: 0.638 local terms energy: -127.312003 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -192.807850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.807850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.807850 (E_RNA) where: Base-Base interactions energy: -100.564 where: short stacking energy: -53.464 Base-Backbone interact. energy: -0.853 local terms energy: -91.390801 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -327.626465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.626465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.626465 (E_RNA) where: Base-Base interactions energy: -225.802 where: short stacking energy: -97.136 Base-Backbone interact. energy: -0.116 local terms energy: -101.708425 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -137.514978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.514978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.514978 (E_RNA) where: Base-Base interactions energy: -49.051 where: short stacking energy: -45.272 Base-Backbone interact. energy: -0.350 local terms energy: -88.114028 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -125.753239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.753239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.753239 (E_RNA) where: Base-Base interactions energy: -41.891 where: short stacking energy: -37.977 Base-Backbone interact. energy: -0.615 local terms energy: -83.559447 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: 2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -570.836829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.836829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.836829 (E_RNA) where: Base-Base interactions energy: -410.322 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.002 local terms energy: -160.512003 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -556.156468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.156468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156468 (E_RNA) where: Base-Base interactions energy: -399.527 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.294 local terms energy: -156.335264 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -550.414750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.414750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.414750 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.002 local terms energy: -159.726573 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -459.415175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.415175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.415175 (E_RNA) where: Base-Base interactions energy: -316.301 where: short stacking energy: -116.614 Base-Backbone interact. energy: -1.611 local terms energy: -141.987045 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -410.081760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.081760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.081760 (E_RNA) where: Base-Base interactions energy: -280.905 where: short stacking energy: -106.236 Base-Backbone interact. energy: 1.033 local terms energy: -130.210376 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -342.026302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.026302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.026302 (E_RNA) where: Base-Base interactions energy: -235.740 where: short stacking energy: -99.407 Base-Backbone interact. energy: -0.239 local terms energy: -106.046885 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -343.467880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.467880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.467880 (E_RNA) where: Base-Base interactions energy: -232.144 where: short stacking energy: -96.451 Base-Backbone interact. energy: -1.119 local terms energy: -110.204050 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -21.771 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -195.314303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.314303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.314303 (E_RNA) where: Base-Base interactions energy: -108.169 where: short stacking energy: -51.017 Base-Backbone interact. energy: 0.448 local terms energy: -90.845348 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -144.701994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.701994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.701994 (E_RNA) where: Base-Base interactions energy: -62.262 where: short stacking energy: -33.761 Base-Backbone interact. energy: -0.881 local terms energy: -81.558253 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: 4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -122.550787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.550787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.550787 (E_RNA) where: Base-Base interactions energy: -42.088 where: short stacking energy: -39.200 Base-Backbone interact. energy: -0.028 local terms energy: -80.435279 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: 0.414 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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -564.049302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.049302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.049302 (E_RNA) where: Base-Base interactions energy: -393.533 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.163 local terms energy: -170.352445 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -572.088033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.088033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.088033 (E_RNA) where: Base-Base interactions energy: -405.641 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.185 local terms energy: -166.261619 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -550.861943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.861943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861943 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.003 local terms energy: -146.429579 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -418.715151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.715151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.715151 (E_RNA) where: Base-Base interactions energy: -294.582 where: short stacking energy: -116.658 Base-Backbone interact. energy: -0.813 local terms energy: -124.154487 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -458.162419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.162419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.162419 (E_RNA) where: Base-Base interactions energy: -326.841 where: short stacking energy: -126.073 Base-Backbone interact. energy: 3.259 local terms energy: -135.669371 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -355.072982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.072982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.072982 (E_RNA) where: Base-Base interactions energy: -239.067 where: short stacking energy: -104.001 Base-Backbone interact. energy: -1.156 local terms energy: -114.849865 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -320.822392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.822392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.822392 (E_RNA) where: Base-Base interactions energy: -214.940 where: short stacking energy: -92.274 Base-Backbone interact. energy: -0.144 local terms energy: -105.737789 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -24.804 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: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -195.380156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.380156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.380156 (E_RNA) where: Base-Base interactions energy: -99.396 where: short stacking energy: -63.506 Base-Backbone interact. energy: 0.694 local terms energy: -96.786351 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -128.370881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.370881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.370881 (E_RNA) where: Base-Base interactions energy: -46.491 where: short stacking energy: -33.091 Base-Backbone interact. energy: -1.255 local terms energy: -80.624888 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: 2.414 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: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -133.706793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.706793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.706793 (E_RNA) where: Base-Base interactions energy: -58.875 where: short stacking energy: -39.299 Base-Backbone interact. energy: 2.060 local terms energy: -76.891755 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -575.888230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.888230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888230 (E_RNA) where: Base-Base interactions energy: -406.352 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.024 local terms energy: -169.512788 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.616 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -574.070106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.070106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.070106 (E_RNA) where: Base-Base interactions energy: -408.866 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.035 local terms energy: -165.168852 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -559.968729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.968729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.968729 (E_RNA) where: Base-Base interactions energy: -403.694 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.239 local terms energy: -156.036340 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.864 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: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -425.264713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.264713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.264713 (E_RNA) where: Base-Base interactions energy: -286.884 where: short stacking energy: -105.729 Base-Backbone interact. energy: -0.694 local terms energy: -138.517117 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -443.511375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.511375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.511375 (E_RNA) where: Base-Base interactions energy: -315.549 where: short stacking energy: -122.631 Base-Backbone interact. energy: 0.618 local terms energy: -133.156873 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -375.296774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.296774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.296774 (E_RNA) where: Base-Base interactions energy: -252.681 where: short stacking energy: -101.555 Base-Backbone interact. energy: 1.440 local terms energy: -124.056578 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -357.863572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.863572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.863572 (E_RNA) where: Base-Base interactions energy: -249.564 where: short stacking energy: -101.390 Base-Backbone interact. energy: -0.234 local terms energy: -108.065061 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -28.805 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: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -199.620780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.620780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.620780 (E_RNA) where: Base-Base interactions energy: -99.801 where: short stacking energy: -53.427 Base-Backbone interact. energy: -2.498 local terms energy: -97.322097 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -151.599815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.599815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.599815 (E_RNA) where: Base-Base interactions energy: -45.295 where: short stacking energy: -25.992 Base-Backbone interact. energy: -0.662 local terms energy: -105.642627 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -130.830642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.830642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.830642 (E_RNA) where: Base-Base interactions energy: -47.238 where: short stacking energy: -23.723 Base-Backbone interact. energy: 1.036 local terms energy: -84.629266 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: 3.024 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -562.753771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.753771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.753771 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.259 local terms energy: -163.955372 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -562.638062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.638062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.638062 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.436 local terms energy: -157.898856 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -547.944358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.944358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.944358 (E_RNA) where: Base-Base interactions energy: -393.688 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.929 local terms energy: -153.327593 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -438.982360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.982360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.982360 (E_RNA) where: Base-Base interactions energy: -294.010 where: short stacking energy: -122.028 Base-Backbone interact. energy: -1.318 local terms energy: -143.654220 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -439.318424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.318424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.318424 (E_RNA) where: Base-Base interactions energy: -315.394 where: short stacking energy: -110.626 Base-Backbone interact. energy: -0.725 local terms energy: -123.262948 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -329.457558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.457558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.457558 (E_RNA) where: Base-Base interactions energy: -216.022 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.379 local terms energy: -113.056513 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -356.798776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.798776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.798776 (E_RNA) where: Base-Base interactions energy: -240.346 where: short stacking energy: -105.923 Base-Backbone interact. energy: -0.229 local terms energy: -116.224339 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -198.732852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.732852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.732852 (E_RNA) where: Base-Base interactions energy: -113.045 where: short stacking energy: -49.230 Base-Backbone interact. energy: -0.797 local terms energy: -85.537818 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -15.181 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: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -120.919544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.919544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.919544 (E_RNA) where: Base-Base interactions energy: -43.090 where: short stacking energy: -19.887 Base-Backbone interact. energy: -2.003 local terms energy: -75.826373 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: 2.962 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: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -121.093745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.093745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.093745 (E_RNA) where: Base-Base interactions energy: -30.198 where: short stacking energy: -26.091 Base-Backbone interact. energy: 0.664 local terms energy: -92.735939 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: 5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -563.355940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.355940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.355940 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.215 local terms energy: -167.175836 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -52.430 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -562.112489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.112489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.112489 (E_RNA) where: Base-Base interactions energy: -395.661 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.001 local terms energy: -166.450182 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -532.183799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.183799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.183799 (E_RNA) where: Base-Base interactions energy: -382.532 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.010 local terms energy: -150.052798 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -455.908132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.908132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.908132 (E_RNA) where: Base-Base interactions energy: -317.965 where: short stacking energy: -136.085 Base-Backbone interact. energy: 0.553 local terms energy: -138.496064 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -432.969674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.969674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.969674 (E_RNA) where: Base-Base interactions energy: -300.767 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.234 local terms energy: -131.967917 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -355.898583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.898583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.898583 (E_RNA) where: Base-Base interactions energy: -227.352 where: short stacking energy: -112.582 Base-Backbone interact. energy: 2.832 local terms energy: -131.953324 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -345.130471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.130471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.130471 (E_RNA) where: Base-Base interactions energy: -222.169 where: short stacking energy: -97.182 Base-Backbone interact. energy: -1.298 local terms energy: -121.663663 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -188.584618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.584618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.584618 (E_RNA) where: Base-Base interactions energy: -103.261 where: short stacking energy: -56.475 Base-Backbone interact. energy: 0.589 local terms energy: -86.191429 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -149.864864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.864864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.864864 (E_RNA) where: Base-Base interactions energy: -51.254 where: short stacking energy: -51.254 Base-Backbone interact. energy: -1.344 local terms energy: -97.522246 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -134.324161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.324161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.324161 (E_RNA) where: Base-Base interactions energy: -56.964 where: short stacking energy: -48.523 Base-Backbone interact. energy: -0.355 local terms energy: -77.004496 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -574.880102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.880102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.880102 (E_RNA) where: Base-Base interactions energy: -408.247 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.010 local terms energy: -166.622946 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -553.576156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.576156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.576156 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.002 local terms energy: -153.225041 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -556.189152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.189152 (E_RNA) where: Base-Base interactions energy: -392.105 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.001 local terms energy: -164.082652 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -23.257 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: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -434.779948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.779948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.779948 (E_RNA) where: Base-Base interactions energy: -292.069 where: short stacking energy: -123.372 Base-Backbone interact. energy: -1.224 local terms energy: -141.486696 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -440.992805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.992805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.992805 (E_RNA) where: Base-Base interactions energy: -307.855 where: short stacking energy: -128.931 Base-Backbone interact. energy: -0.572 local terms energy: -132.565823 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -379.785777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.785777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.785777 (E_RNA) where: Base-Base interactions energy: -251.160 where: short stacking energy: -123.571 Base-Backbone interact. energy: -0.069 local terms energy: -129.132763 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -333.771733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.771733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.771733 (E_RNA) where: Base-Base interactions energy: -214.872 where: short stacking energy: -84.953 Base-Backbone interact. energy: -0.541 local terms energy: -119.727674 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -142.059525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.059525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.059525 (E_RNA) where: Base-Base interactions energy: -56.388 where: short stacking energy: -35.294 Base-Backbone interact. energy: 1.301 local terms energy: -86.972624 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: 2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -177.288460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.288460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.288460 (E_RNA) where: Base-Base interactions energy: -96.009 where: short stacking energy: -43.607 Base-Backbone interact. energy: 0.325 local terms energy: -81.604920 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -119.965811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.965811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.965811 (E_RNA) where: Base-Base interactions energy: -45.718 where: short stacking energy: -36.739 Base-Backbone interact. energy: 3.078 local terms energy: -77.326523 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: 5.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -568.293982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.293982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.293982 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.057 local terms energy: -165.012411 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.508 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: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -556.789838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.789838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.789838 (E_RNA) where: Base-Base interactions energy: -410.018 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.002 local terms energy: -146.770395 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -557.767646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.767646 (E_RNA) where: Base-Base interactions energy: -396.197 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.001 local terms energy: -161.569760 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -445.727816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.727816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.727816 (E_RNA) where: Base-Base interactions energy: -310.002 where: short stacking energy: -110.173 Base-Backbone interact. energy: -0.373 local terms energy: -135.352466 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -377.350129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.350129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.350129 (E_RNA) where: Base-Base interactions energy: -243.856 where: short stacking energy: -112.135 Base-Backbone interact. energy: -0.317 local terms energy: -133.177195 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -31.150 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: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -406.183800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.183800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.183800 (E_RNA) where: Base-Base interactions energy: -286.325 where: short stacking energy: -106.512 Base-Backbone interact. energy: 0.086 local terms energy: -119.944974 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -318.475301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.475301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.475301 (E_RNA) where: Base-Base interactions energy: -216.727 where: short stacking energy: -95.217 Base-Backbone interact. energy: -1.162 local terms energy: -100.586004 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -133.519575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.519575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.519575 (E_RNA) where: Base-Base interactions energy: -63.860 where: short stacking energy: -39.156 Base-Backbone interact. energy: 1.643 local terms energy: -71.302665 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -4.000 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: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -193.674072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.674072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.674072 (E_RNA) where: Base-Base interactions energy: -99.255 where: short stacking energy: -49.281 Base-Backbone interact. energy: -0.985 local terms energy: -93.434869 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -145.307578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.307578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.307578 (E_RNA) where: Base-Base interactions energy: -62.832 where: short stacking energy: -45.377 Base-Backbone interact. energy: -0.057 local terms energy: -82.418398 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -4.519 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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -568.903964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.903964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.903964 (E_RNA) where: Base-Base interactions energy: -407.793 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.003 local terms energy: -161.107824 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -28.370 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: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -569.427197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.427197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427197 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.575 local terms energy: -162.971177 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -557.131190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.131190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.131190 (E_RNA) where: Base-Base interactions energy: -396.220 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.001 local terms energy: -160.910684 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -427.754312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.754312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.754312 (E_RNA) where: Base-Base interactions energy: -286.377 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.650 local terms energy: -140.726991 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -34.676 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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -375.456940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.456940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.456940 (E_RNA) where: Base-Base interactions energy: -256.972 where: short stacking energy: -120.118 Base-Backbone interact. energy: 1.484 local terms energy: -119.968788 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -29.722 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: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -411.014967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.014967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.014967 (E_RNA) where: Base-Base interactions energy: -289.829 where: short stacking energy: -108.917 Base-Backbone interact. energy: 0.727 local terms energy: -121.912515 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -302.968176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.968176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.968176 (E_RNA) where: Base-Base interactions energy: -186.746 where: short stacking energy: -83.488 Base-Backbone interact. energy: -0.824 local terms energy: -115.397820 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -23.990 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: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -205.577621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.577621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.577621 (E_RNA) where: Base-Base interactions energy: -118.864 where: short stacking energy: -65.352 Base-Backbone interact. energy: -0.398 local terms energy: -86.315201 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -135.134672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.134672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.134672 (E_RNA) where: Base-Base interactions energy: -53.706 where: short stacking energy: -32.332 Base-Backbone interact. energy: 0.207 local terms energy: -81.635734 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: 6.732 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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -138.683561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.683561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.683561 (E_RNA) where: Base-Base interactions energy: -44.221 where: short stacking energy: -37.559 Base-Backbone interact. energy: 0.708 local terms energy: -95.170095 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -558.217592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.217592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.217592 (E_RNA) where: Base-Base interactions energy: -401.004 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.158 local terms energy: -157.055769 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -24.797 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -570.340952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.340952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.340952 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.295 local terms energy: -161.123840 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.368 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -553.313959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313959 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.294 local terms energy: -156.672308 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -456.563034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.563034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.563034 (E_RNA) where: Base-Base interactions energy: -300.313 where: short stacking energy: -128.509 Base-Backbone interact. energy: -0.611 local terms energy: -156.004336 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -429.002574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.002574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.002574 (E_RNA) where: Base-Base interactions energy: -308.452 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.936 local terms energy: -119.614147 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -366.547587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.547587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.547587 (E_RNA) where: Base-Base interactions energy: -243.979 where: short stacking energy: -93.564 Base-Backbone interact. energy: 1.472 local terms energy: -124.296683 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -325.673933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.673933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.673933 (E_RNA) where: Base-Base interactions energy: -202.726 where: short stacking energy: -84.346 Base-Backbone interact. energy: 3.019 local terms energy: -125.966889 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -22.264 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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -242.887067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.887067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.887067 (E_RNA) where: Base-Base interactions energy: -138.927 where: short stacking energy: -59.442 Base-Backbone interact. energy: -0.171 local terms energy: -103.789514 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -135.029421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.029421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.029421 (E_RNA) where: Base-Base interactions energy: -64.284 where: short stacking energy: -52.031 Base-Backbone interact. energy: 0.977 local terms energy: -73.377494 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: 0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -158.046995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.046995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.046995 (E_RNA) where: Base-Base interactions energy: -74.938 where: short stacking energy: -34.995 Base-Backbone interact. energy: 1.022 local terms energy: -84.130793 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: 1.754 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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -569.312747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.312747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.312747 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.001 local terms energy: -163.482530 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -558.601461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.601461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.601461 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.007 local terms energy: -158.177966 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -47.749 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -559.186061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.186061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186061 (E_RNA) where: Base-Base interactions energy: -399.447 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.000 local terms energy: -159.739048 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -433.309581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.309581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.309581 (E_RNA) where: Base-Base interactions energy: -290.595 where: short stacking energy: -129.525 Base-Backbone interact. energy: -0.120 local terms energy: -142.671113 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -441.909391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.909391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.909391 (E_RNA) where: Base-Base interactions energy: -305.243 where: short stacking energy: -113.405 Base-Backbone interact. energy: -0.885 local terms energy: -135.781856 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -336.810224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.810224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.810224 (E_RNA) where: Base-Base interactions energy: -227.114 where: short stacking energy: -82.932 Base-Backbone interact. energy: 0.366 local terms energy: -110.061413 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -13.078 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: 109 Temperature: 1.200000 Total energy: -347.781051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.781051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.781051 (E_RNA) where: Base-Base interactions energy: -236.259 where: short stacking energy: -92.640 Base-Backbone interact. energy: 3.247 local terms energy: -114.769272 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -198.464737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.464737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.464737 (E_RNA) where: Base-Base interactions energy: -102.093 where: short stacking energy: -54.818 Base-Backbone interact. energy: -0.209 local terms energy: -96.163641 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -5.756 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -144.756277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.756277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.756277 (E_RNA) where: Base-Base interactions energy: -81.439 where: short stacking energy: -38.958 Base-Backbone interact. energy: -1.044 local terms energy: -62.273374 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: 4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -141.557361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.557361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.557361 (E_RNA) where: Base-Base interactions energy: -44.540 where: short stacking energy: -35.838 Base-Backbone interact. energy: -0.217 local terms energy: -96.800823 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -557.699391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699391 (E_RNA) where: Base-Base interactions energy: -399.533 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.008 local terms energy: -158.851899 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.426 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: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -564.362482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.362482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.362482 (E_RNA) where: Base-Base interactions energy: -401.604 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.004 local terms energy: -162.753849 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -557.291082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.291082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.291082 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.846 local terms energy: -159.926594 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -437.977511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.977511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.977511 (E_RNA) where: Base-Base interactions energy: -283.609 where: short stacking energy: -124.390 Base-Backbone interact. energy: -0.282 local terms energy: -154.087079 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -433.632834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.632834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.632834 (E_RNA) where: Base-Base interactions energy: -305.605 where: short stacking energy: -110.500 Base-Backbone interact. energy: 2.823 local terms energy: -130.850951 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -30.900 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: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -352.337257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.337257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.337257 (E_RNA) where: Base-Base interactions energy: -226.533 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.717 local terms energy: -125.087100 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -22.489 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -342.653211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.653211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.653211 (E_RNA) where: Base-Base interactions energy: -223.703 where: short stacking energy: -89.070 Base-Backbone interact. energy: -0.783 local terms energy: -118.392869 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -217.488202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.488202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.488202 (E_RNA) where: Base-Base interactions energy: -131.316 where: short stacking energy: -56.402 Base-Backbone interact. energy: -0.309 local terms energy: -85.862580 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -136.642129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.642129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.642129 (E_RNA) where: Base-Base interactions energy: -47.781 where: short stacking energy: -29.609 Base-Backbone interact. energy: 0.366 local terms energy: -89.226992 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -2.770 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -128.978874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.978874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.978874 (E_RNA) where: Base-Base interactions energy: -42.139 where: short stacking energy: -26.349 Base-Backbone interact. energy: -0.711 local terms energy: -86.129139 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: 4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -566.099437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.099437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.099437 (E_RNA) where: Base-Base interactions energy: -406.016 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.016 local terms energy: -160.066995 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -27.693 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: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -564.769382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.769382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.769382 (E_RNA) where: Base-Base interactions energy: -411.045 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.011 local terms energy: -153.712946 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -543.403585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.403585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.403585 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.060 local terms energy: -149.006076 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -21.680 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -428.998246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.998246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.998246 (E_RNA) where: Base-Base interactions energy: -301.663 where: short stacking energy: -104.248 Base-Backbone interact. energy: -0.382 local terms energy: -126.952281 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -29.581 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: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -419.507432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.507432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.507432 (E_RNA) where: Base-Base interactions energy: -278.882 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.232 local terms energy: -140.393677 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -367.976683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.976683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.976683 (E_RNA) where: Base-Base interactions energy: -250.258 where: short stacking energy: -111.392 Base-Backbone interact. energy: -0.257 local terms energy: -117.671748 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -17.832 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: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -321.660838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.660838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.660838 (E_RNA) where: Base-Base interactions energy: -204.178 where: short stacking energy: -88.463 Base-Backbone interact. energy: 0.324 local terms energy: -118.245880 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -213.696109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.696109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.696109 (E_RNA) where: Base-Base interactions energy: -118.489 where: short stacking energy: -65.858 Base-Backbone interact. energy: -0.403 local terms energy: -94.804691 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -145.863311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.863311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.863311 (E_RNA) where: Base-Base interactions energy: -58.806 where: short stacking energy: -56.489 Base-Backbone interact. energy: 0.947 local terms energy: -88.004311 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -125.262785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.262785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.262785 (E_RNA) where: Base-Base interactions energy: -49.920 where: short stacking energy: -32.695 Base-Backbone interact. energy: 0.800 local terms energy: -76.143160 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: 3.826 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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -569.443846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.443846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.443846 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.001 local terms energy: -159.717169 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -565.566060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.566060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.566060 (E_RNA) where: Base-Base interactions energy: -402.396 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.002 local terms energy: -163.168885 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -53.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -550.662768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.662768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.662768 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.440 local terms energy: -155.747286 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.473 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -433.782579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.782579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.782579 (E_RNA) where: Base-Base interactions energy: -282.074 where: short stacking energy: -107.472 Base-Backbone interact. energy: 0.093 local terms energy: -151.801681 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -416.125533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.125533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.125533 (E_RNA) where: Base-Base interactions energy: -276.312 where: short stacking energy: -127.352 Base-Backbone interact. energy: -1.223 local terms energy: -138.590540 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -35.332 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: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -380.563479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.563479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.563479 (E_RNA) where: Base-Base interactions energy: -238.814 where: short stacking energy: -106.627 Base-Backbone interact. energy: -0.131 local terms energy: -141.619239 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -33.757 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: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -297.472712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.472712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.472712 (E_RNA) where: Base-Base interactions energy: -187.823 where: short stacking energy: -81.870 Base-Backbone interact. energy: -0.471 local terms energy: -109.178287 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -142.478379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.478379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.478379 (E_RNA) where: Base-Base interactions energy: -50.154 where: short stacking energy: -43.949 Base-Backbone interact. energy: 0.111 local terms energy: -92.435057 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -151.350442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.350442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.350442 (E_RNA) where: Base-Base interactions energy: -59.817 where: short stacking energy: -51.493 Base-Backbone interact. energy: -0.802 local terms energy: -90.731560 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -13.447 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: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -133.884188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.884188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.884188 (E_RNA) where: Base-Base interactions energy: -57.097 where: short stacking energy: -40.915 Base-Backbone interact. energy: -0.782 local terms energy: -76.005093 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -9.942 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -565.900883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.900883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.900883 (E_RNA) where: Base-Base interactions energy: -408.910 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.165 local terms energy: -156.825168 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -556.344042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.344042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.344042 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.003 local terms energy: -151.372075 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.581 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -553.177399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.177399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.177399 (E_RNA) where: Base-Base interactions energy: -404.588 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.046 local terms energy: -148.543607 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -46.663 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: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -437.426570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.426570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.426570 (E_RNA) where: Base-Base interactions energy: -305.535 where: short stacking energy: -110.649 Base-Backbone interact. energy: -0.900 local terms energy: -130.991208 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -27.890 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: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -399.130131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.130131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.130131 (E_RNA) where: Base-Base interactions energy: -268.630 where: short stacking energy: -114.518 Base-Backbone interact. energy: -0.199 local terms energy: -130.302010 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -32.350 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -305.739274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.739274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.739274 (E_RNA) where: Base-Base interactions energy: -187.420 where: short stacking energy: -79.678 Base-Backbone interact. energy: -0.462 local terms energy: -117.857125 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -355.379213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.379213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.379213 (E_RNA) where: Base-Base interactions energy: -241.920 where: short stacking energy: -100.557 Base-Backbone interact. energy: -0.782 local terms energy: -112.677972 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -153.439510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.439510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.439510 (E_RNA) where: Base-Base interactions energy: -64.503 where: short stacking energy: -40.055 Base-Backbone interact. energy: 0.190 local terms energy: -89.126860 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: 2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -124.472282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.472282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.472282 (E_RNA) where: Base-Base interactions energy: -46.209 where: short stacking energy: -36.404 Base-Backbone interact. energy: -0.602 local terms energy: -77.661274 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: 6.978 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -126.619240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.619240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.619240 (E_RNA) where: Base-Base interactions energy: -38.554 where: short stacking energy: -28.902 Base-Backbone interact. energy: 1.019 local terms energy: -89.084459 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: 9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -572.163589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.163589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.163589 (E_RNA) where: Base-Base interactions energy: -403.296 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.000 local terms energy: -168.867509 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.094 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -561.129513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.129513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.129513 (E_RNA) where: Base-Base interactions energy: -396.373 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.257 local terms energy: -164.499137 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -553.105319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.105319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.105319 (E_RNA) where: Base-Base interactions energy: -390.992 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.215 local terms energy: -161.898893 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.781 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -435.273694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.273694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.273694 (E_RNA) where: Base-Base interactions energy: -299.105 where: short stacking energy: -115.306 Base-Backbone interact. energy: -0.388 local terms energy: -135.780686 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -406.312293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.312293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.312293 (E_RNA) where: Base-Base interactions energy: -274.250 where: short stacking energy: -117.380 Base-Backbone interact. energy: -0.219 local terms energy: -131.842646 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -303.941634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.941634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.941634 (E_RNA) where: Base-Base interactions energy: -193.080 where: short stacking energy: -87.436 Base-Backbone interact. energy: 1.190 local terms energy: -113.044606 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -389.604887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.604887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.604887 (E_RNA) where: Base-Base interactions energy: -267.354 where: short stacking energy: -111.622 Base-Backbone interact. energy: -0.067 local terms energy: -122.184386 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -13.965 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -137.247007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.247007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.247007 (E_RNA) where: Base-Base interactions energy: -45.023 where: short stacking energy: -36.799 Base-Backbone interact. energy: 0.199 local terms energy: -93.608276 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -140.507179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.507179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.507179 (E_RNA) where: Base-Base interactions energy: -42.198 where: short stacking energy: -42.198 Base-Backbone interact. energy: 1.298 local terms energy: -99.606876 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -129.365526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.365526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.365526 (E_RNA) where: Base-Base interactions energy: -42.610 where: short stacking energy: -27.669 Base-Backbone interact. energy: -0.435 local terms energy: -86.320651 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: 12.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -576.592272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.592272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.592272 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.006 local terms energy: -164.294872 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -555.877740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.877740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.877740 (E_RNA) where: Base-Base interactions energy: -392.226 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.001 local terms energy: -163.650900 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -25.382 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: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -543.824969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.824969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.824969 (E_RNA) where: Base-Base interactions energy: -391.590 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.577 local terms energy: -151.657189 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.770 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: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -414.599663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.599663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.599663 (E_RNA) where: Base-Base interactions energy: -281.144 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.741 local terms energy: -132.714439 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -34.596 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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -419.041714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.041714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.041714 (E_RNA) where: Base-Base interactions energy: -288.645 where: short stacking energy: -105.091 Base-Backbone interact. energy: -1.675 local terms energy: -128.721071 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -392.852882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.852882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.852882 (E_RNA) where: Base-Base interactions energy: -260.570 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.132 local terms energy: -132.150107 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -30.772 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: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -298.345374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.345374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.345374 (E_RNA) where: Base-Base interactions energy: -181.692 where: short stacking energy: -85.884 Base-Backbone interact. energy: 0.501 local terms energy: -117.154762 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -17.527 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: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -146.816429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.816429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.816429 (E_RNA) where: Base-Base interactions energy: -65.189 where: short stacking energy: -51.198 Base-Backbone interact. energy: -0.517 local terms energy: -81.111224 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -5.832 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: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -139.971253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.971253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.971253 (E_RNA) where: Base-Base interactions energy: -43.229 where: short stacking energy: -39.498 Base-Backbone interact. energy: -0.355 local terms energy: -96.451725 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -141.395269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.395269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.395269 (E_RNA) where: Base-Base interactions energy: -46.209 where: short stacking energy: -36.946 Base-Backbone interact. energy: 0.171 local terms energy: -95.357365 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: 2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -566.137894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.137894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.137894 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.011 local terms energy: -169.887150 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -561.808486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.808486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.808486 (E_RNA) where: Base-Base interactions energy: -401.201 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.005 local terms energy: -161.008016 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.444 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: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -545.189938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.189938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189938 (E_RNA) where: Base-Base interactions energy: -385.239 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.007 local terms energy: -159.944048 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -406.472071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.472071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.472071 (E_RNA) where: Base-Base interactions energy: -271.151 where: short stacking energy: -123.795 Base-Backbone interact. energy: -0.048 local terms energy: -135.695194 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -419.889053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.889053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.889053 (E_RNA) where: Base-Base interactions energy: -292.023 where: short stacking energy: -106.152 Base-Backbone interact. energy: 0.132 local terms energy: -127.997155 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -27.354 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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -422.068749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.068749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.068749 (E_RNA) where: Base-Base interactions energy: -279.168 where: short stacking energy: -132.952 Base-Backbone interact. energy: -0.253 local terms energy: -142.647329 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -41.024 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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -291.037479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.037479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.037479 (E_RNA) where: Base-Base interactions energy: -181.691 where: short stacking energy: -82.178 Base-Backbone interact. energy: 0.317 local terms energy: -109.663262 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -11.709 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -148.778761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.778761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.778761 (E_RNA) where: Base-Base interactions energy: -49.519 where: short stacking energy: -38.434 Base-Backbone interact. energy: -0.147 local terms energy: -99.112251 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -140.316402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.316402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.316402 (E_RNA) where: Base-Base interactions energy: -61.331 where: short stacking energy: -42.320 Base-Backbone interact. energy: 0.221 local terms energy: -79.206890 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -7.842 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: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -119.708634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.708634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.708634 (E_RNA) where: Base-Base interactions energy: -47.648 where: short stacking energy: -35.373 Base-Backbone interact. energy: 1.255 local terms energy: -73.315209 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -2.125 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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -560.610417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.610417 (E_RNA) where: Base-Base interactions energy: -396.059 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.040 local terms energy: -164.511215 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -557.269916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.269916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.269916 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.009 local terms energy: -157.856147 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -21.869 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -554.133557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.133557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.133557 (E_RNA) where: Base-Base interactions energy: -390.529 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.327 local terms energy: -164.210275 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -457.157159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.157159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.157159 (E_RNA) where: Base-Base interactions energy: -328.784 where: short stacking energy: -123.810 Base-Backbone interact. energy: -0.232 local terms energy: -128.140898 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -35.228 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: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -396.653147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.653147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.653147 (E_RNA) where: Base-Base interactions energy: -271.297 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.601 local terms energy: -124.756063 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -28.944 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: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -431.058157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.058157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.058157 (E_RNA) where: Base-Base interactions energy: -283.034 where: short stacking energy: -135.875 Base-Backbone interact. energy: 0.892 local terms energy: -148.915724 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -281.140971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.140971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.140971 (E_RNA) where: Base-Base interactions energy: -169.503 where: short stacking energy: -65.940 Base-Backbone interact. energy: 0.134 local terms energy: -111.771939 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -13.647 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: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -158.472086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.472086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.472086 (E_RNA) where: Base-Base interactions energy: -72.731 where: short stacking energy: -52.610 Base-Backbone interact. energy: -1.303 local terms energy: -84.438247 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: 0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -157.696665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.696665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.696665 (E_RNA) where: Base-Base interactions energy: -81.495 where: short stacking energy: -35.085 Base-Backbone interact. energy: 0.231 local terms energy: -76.432311 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: 4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -132.036761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.036761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.036761 (E_RNA) where: Base-Base interactions energy: -53.547 where: short stacking energy: -36.828 Base-Backbone interact. energy: 0.570 local terms energy: -79.060307 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: 4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -562.603073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.603073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.603073 (E_RNA) where: Base-Base interactions energy: -396.980 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.012 local terms energy: -165.611053 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -50.895 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: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -560.076855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.076855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076855 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.126 local terms energy: -162.770619 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -565.275538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.275538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.275538 (E_RNA) where: Base-Base interactions energy: -406.189 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.002 local terms energy: -159.084417 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -446.623110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.623110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.623110 (E_RNA) where: Base-Base interactions energy: -322.730 where: short stacking energy: -114.682 Base-Backbone interact. energy: 0.397 local terms energy: -124.290071 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -28.872 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: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -410.567008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.567008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.567008 (E_RNA) where: Base-Base interactions energy: -277.338 where: short stacking energy: -125.305 Base-Backbone interact. energy: -0.415 local terms energy: -132.814010 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -37.713 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: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -395.653930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.653930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.653930 (E_RNA) where: Base-Base interactions energy: -269.969 where: short stacking energy: -111.534 Base-Backbone interact. energy: -0.329 local terms energy: -125.356337 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -320.083901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.083901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.083901 (E_RNA) where: Base-Base interactions energy: -212.233 where: short stacking energy: -84.223 Base-Backbone interact. energy: -0.210 local terms energy: -107.640871 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -156.546285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.546285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.546285 (E_RNA) where: Base-Base interactions energy: -61.857 where: short stacking energy: -53.348 Base-Backbone interact. energy: 0.963 local terms energy: -95.652304 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -181.115696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.115696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.115696 (E_RNA) where: Base-Base interactions energy: -94.492 where: short stacking energy: -56.311 Base-Backbone interact. energy: -0.328 local terms energy: -86.295969 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -126.640970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.640970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.640970 (E_RNA) where: Base-Base interactions energy: -50.108 where: short stacking energy: -42.169 Base-Backbone interact. energy: 6.762 local terms energy: -83.311695 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -567.024589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.024589 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.006 local terms energy: -163.819943 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -567.198716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.198716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.198716 (E_RNA) where: Base-Base interactions energy: -408.804 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.157 local terms energy: -158.237889 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -559.705451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.705451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705451 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.000 local terms energy: -159.544861 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -443.029830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.029830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.029830 (E_RNA) where: Base-Base interactions energy: -304.303 where: short stacking energy: -111.570 Base-Backbone interact. energy: -0.481 local terms energy: -138.244973 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -29.737 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: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -412.047825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.047825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.047825 (E_RNA) where: Base-Base interactions energy: -276.791 where: short stacking energy: -130.335 Base-Backbone interact. energy: -0.137 local terms energy: -135.120319 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -40.480 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -370.592047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.592047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.592047 (E_RNA) where: Base-Base interactions energy: -243.250 where: short stacking energy: -111.708 Base-Backbone interact. energy: -0.415 local terms energy: -126.926878 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -302.075565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.075565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.075565 (E_RNA) where: Base-Base interactions energy: -195.206 where: short stacking energy: -88.970 Base-Backbone interact. energy: 0.104 local terms energy: -106.974439 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -16.323 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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -214.021811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.021811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.021811 (E_RNA) where: Base-Base interactions energy: -114.877 where: short stacking energy: -57.519 Base-Backbone interact. energy: -0.254 local terms energy: -98.891400 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -148.746691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.746691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.746691 (E_RNA) where: Base-Base interactions energy: -78.602 where: short stacking energy: -46.538 Base-Backbone interact. energy: -0.446 local terms energy: -69.698729 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -156.781716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.781716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.781716 (E_RNA) where: Base-Base interactions energy: -70.560 where: short stacking energy: -44.197 Base-Backbone interact. energy: 0.532 local terms energy: -86.753166 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -2.540 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: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -566.149196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.149196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.149196 (E_RNA) where: Base-Base interactions energy: -401.271 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.162 local terms energy: -164.716121 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -27.804 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -553.896700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.896700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.896700 (E_RNA) where: Base-Base interactions energy: -394.607 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.002 local terms energy: -159.287243 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.329 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: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -554.980305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.980305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.980305 (E_RNA) where: Base-Base interactions energy: -394.068 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.010 local terms energy: -160.902308 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -454.519219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.519219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.519219 (E_RNA) where: Base-Base interactions energy: -313.727 where: short stacking energy: -116.523 Base-Backbone interact. energy: -0.624 local terms energy: -140.168043 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -401.838698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.838698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.838698 (E_RNA) where: Base-Base interactions energy: -271.078 where: short stacking energy: -128.602 Base-Backbone interact. energy: -0.341 local terms energy: -130.419910 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -356.705882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.705882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.705882 (E_RNA) where: Base-Base interactions energy: -228.848 where: short stacking energy: -106.336 Base-Backbone interact. energy: -0.058 local terms energy: -128.192670 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.055 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: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -294.276958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.276958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.276958 (E_RNA) where: Base-Base interactions energy: -187.255 where: short stacking energy: -84.308 Base-Backbone interact. energy: -1.466 local terms energy: -105.555335 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -230.100904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.100904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.100904 (E_RNA) where: Base-Base interactions energy: -139.500 where: short stacking energy: -63.484 Base-Backbone interact. energy: -0.936 local terms energy: -91.042203 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -160.071577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.071577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.071577 (E_RNA) where: Base-Base interactions energy: -73.046 where: short stacking energy: -53.229 Base-Backbone interact. energy: -0.253 local terms energy: -86.772088 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -144.108044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.108044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.108044 (E_RNA) where: Base-Base interactions energy: -61.117 where: short stacking energy: -34.535 Base-Backbone interact. energy: 0.847 local terms energy: -83.837254 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: 5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -561.714043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.714043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714043 (E_RNA) where: Base-Base interactions energy: -400.279 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.214 local terms energy: -161.221064 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -24.403 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: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -558.168964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.168964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168964 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.063 local terms energy: -161.039561 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.073 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: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -552.846984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.846984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.846984 (E_RNA) where: Base-Base interactions energy: -393.092 where: short stacking energy: -156.958 Base-Backbone interact. energy: 0.361 local terms energy: -160.116693 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -456.473184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.473184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.473184 (E_RNA) where: Base-Base interactions energy: -322.223 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.726 local terms energy: -133.524068 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -416.159283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.159283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.159283 (E_RNA) where: Base-Base interactions energy: -286.170 where: short stacking energy: -128.174 Base-Backbone interact. energy: -0.109 local terms energy: -130.711539 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -360.681237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.681237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.681237 (E_RNA) where: Base-Base interactions energy: -237.946 where: short stacking energy: -95.187 Base-Backbone interact. energy: -0.857 local terms energy: -121.878325 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -365.001942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.001942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.001942 (E_RNA) where: Base-Base interactions energy: -233.736 where: short stacking energy: -94.990 Base-Backbone interact. energy: -1.521 local terms energy: -129.744909 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -143.790947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.790947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.790947 (E_RNA) where: Base-Base interactions energy: -53.279 where: short stacking energy: -37.228 Base-Backbone interact. energy: -0.314 local terms energy: -90.198141 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -168.943761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.943761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.943761 (E_RNA) where: Base-Base interactions energy: -87.135 where: short stacking energy: -47.899 Base-Backbone interact. energy: 0.015 local terms energy: -81.823710 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -177.239374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.239374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.239374 (E_RNA) where: Base-Base interactions energy: -92.524 where: short stacking energy: -57.563 Base-Backbone interact. energy: -0.085 local terms energy: -84.630290 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -2.871 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: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -574.298753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.298753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.298753 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.004 local terms energy: -162.484727 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -560.612537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612537 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.048 local terms energy: -156.216618 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -539.695681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.695681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.695681 (E_RNA) where: Base-Base interactions energy: -390.914 where: short stacking energy: -149.466 Base-Backbone interact. energy: -0.334 local terms energy: -148.447207 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -447.826631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.826631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.826631 (E_RNA) where: Base-Base interactions energy: -323.070 where: short stacking energy: -115.265 Base-Backbone interact. energy: -0.737 local terms energy: -124.020021 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -29.362 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: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -391.016940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.016940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.016940 (E_RNA) where: Base-Base interactions energy: -258.659 where: short stacking energy: -109.425 Base-Backbone interact. energy: 0.116 local terms energy: -132.474352 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -390.604904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.604904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.604904 (E_RNA) where: Base-Base interactions energy: -269.156 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.510 local terms energy: -120.939292 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -31.316 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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -341.873782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.873782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.873782 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -86.563 Base-Backbone interact. energy: -0.319 local terms energy: -113.812834 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -180.710520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.710520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.710520 (E_RNA) where: Base-Base interactions energy: -85.728 where: short stacking energy: -38.422 Base-Backbone interact. energy: -0.307 local terms energy: -94.674949 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -167.280047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.280047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.280047 (E_RNA) where: Base-Base interactions energy: -75.728 where: short stacking energy: -38.618 Base-Backbone interact. energy: -1.315 local terms energy: -90.236773 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -142.814961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.814961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.814961 (E_RNA) where: Base-Base interactions energy: -66.033 where: short stacking energy: -41.937 Base-Backbone interact. energy: 1.099 local terms energy: -78.677681 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: 1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -563.283815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.283815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.283815 (E_RNA) where: Base-Base interactions energy: -395.267 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.001 local terms energy: -168.015255 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.691 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: 123 Temperature: 0.950000 Total energy: -567.262961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.262961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262961 (E_RNA) where: Base-Base interactions energy: -404.179 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.003 local terms energy: -163.080754 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -21.392 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -549.442343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.442343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.442343 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.055 local terms energy: -152.694028 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -453.909590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.909590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.909590 (E_RNA) where: Base-Base interactions energy: -325.012 where: short stacking energy: -112.542 Base-Backbone interact. energy: 2.096 local terms energy: -130.993284 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -393.417090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.417090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.417090 (E_RNA) where: Base-Base interactions energy: -264.095 where: short stacking energy: -106.549 Base-Backbone interact. energy: -0.144 local terms energy: -129.178562 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -28.119 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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -356.346824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.346824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.346824 (E_RNA) where: Base-Base interactions energy: -231.319 where: short stacking energy: -104.582 Base-Backbone interact. energy: -0.887 local terms energy: -125.640583 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -336.575531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.575531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.575531 (E_RNA) where: Base-Base interactions energy: -224.468 where: short stacking energy: -91.774 Base-Backbone interact. energy: -0.398 local terms energy: -111.709454 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -21.466 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -142.312071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.312071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.312071 (E_RNA) where: Base-Base interactions energy: -60.770 where: short stacking energy: -40.412 Base-Backbone interact. energy: -0.876 local terms energy: -80.665788 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: 3.058 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: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -187.304618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.304618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.304618 (E_RNA) where: Base-Base interactions energy: -94.950 where: short stacking energy: -43.234 Base-Backbone interact. energy: 1.209 local terms energy: -93.564439 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -0.900 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: 123 Temperature: 1.350000 Total energy: -141.243629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.243629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.243629 (E_RNA) where: Base-Base interactions energy: -61.685 where: short stacking energy: -33.741 Base-Backbone interact. energy: -0.886 local terms energy: -78.673189 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: 3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -571.837903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.837903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.837903 (E_RNA) where: Base-Base interactions energy: -407.087 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.001 local terms energy: -164.750862 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -563.911518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.911518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911518 (E_RNA) where: Base-Base interactions energy: -407.136 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.313 local terms energy: -156.463040 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -544.387342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.387342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387342 (E_RNA) where: Base-Base interactions energy: -392.155 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.116 local terms energy: -152.367305 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -461.772992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.772992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.772992 (E_RNA) where: Base-Base interactions energy: -322.770 where: short stacking energy: -123.388 Base-Backbone interact. energy: -0.659 local terms energy: -138.343613 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -399.900149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.900149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.900149 (E_RNA) where: Base-Base interactions energy: -269.857 where: short stacking energy: -112.317 Base-Backbone interact. energy: -0.070 local terms energy: -130.117595 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -363.035124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.035124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.035124 (E_RNA) where: Base-Base interactions energy: -245.201 where: short stacking energy: -99.621 Base-Backbone interact. energy: -0.150 local terms energy: -118.024890 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -313.672444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.672444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.672444 (E_RNA) where: Base-Base interactions energy: -207.134 where: short stacking energy: -94.417 Base-Backbone interact. energy: -0.574 local terms energy: -106.328276 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -141.952846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.952846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.952846 (E_RNA) where: Base-Base interactions energy: -46.924 where: short stacking energy: -45.744 Base-Backbone interact. energy: -0.388 local terms energy: -94.641142 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -4.416 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: 124 Temperature: 1.300000 Total energy: -126.367616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.367616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.367616 (E_RNA) where: Base-Base interactions energy: -48.030 where: short stacking energy: -29.925 Base-Backbone interact. energy: -0.606 local terms energy: -78.458683 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: 5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -186.643187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.643187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.643187 (E_RNA) where: Base-Base interactions energy: -97.935 where: short stacking energy: -56.201 Base-Backbone interact. energy: -1.422 local terms energy: -87.286251 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -563.080380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.080380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.080380 (E_RNA) where: Base-Base interactions energy: -404.370 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.003 local terms energy: -158.963359 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.266 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: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -561.430303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.430303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.430303 (E_RNA) where: Base-Base interactions energy: -399.278 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.001 local terms energy: -162.151327 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -538.210055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.210055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.210055 (E_RNA) where: Base-Base interactions energy: -390.577 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.864 local terms energy: -146.768311 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -455.240672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.240672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.240672 (E_RNA) where: Base-Base interactions energy: -322.283 where: short stacking energy: -115.998 Base-Backbone interact. energy: -0.730 local terms energy: -132.228434 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -409.454081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.454081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.454081 (E_RNA) where: Base-Base interactions energy: -272.606 where: short stacking energy: -111.763 Base-Backbone interact. energy: -0.113 local terms energy: -137.038558 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -356.859606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.859606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.859606 (E_RNA) where: Base-Base interactions energy: -239.197 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.538 local terms energy: -117.125046 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -324.508514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.508514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.508514 (E_RNA) where: Base-Base interactions energy: -210.008 where: short stacking energy: -92.274 Base-Backbone interact. energy: -0.650 local terms energy: -113.850608 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -174.816216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.816216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.816216 (E_RNA) where: Base-Base interactions energy: -78.459 where: short stacking energy: -47.680 Base-Backbone interact. energy: 0.964 local terms energy: -97.321241 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -138.342061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.342061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.342061 (E_RNA) where: Base-Base interactions energy: -51.483 where: short stacking energy: -51.683 Base-Backbone interact. energy: 0.721 local terms energy: -87.703729 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -140.260412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.260412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.260412 (E_RNA) where: Base-Base interactions energy: -53.915 where: short stacking energy: -27.691 Base-Backbone interact. energy: -1.391 local terms energy: -84.953789 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: 1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -559.629830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.629830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.629830 (E_RNA) where: Base-Base interactions energy: -394.001 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.001 local terms energy: -165.627510 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -549.337939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.337939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.337939 (E_RNA) where: Base-Base interactions energy: -395.958 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.085 local terms energy: -153.465346 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -546.694699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.694699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.694699 (E_RNA) where: Base-Base interactions energy: -401.455 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.071 local terms energy: -145.168024 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -452.369607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.369607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.369607 (E_RNA) where: Base-Base interactions energy: -315.771 where: short stacking energy: -111.112 Base-Backbone interact. energy: -0.886 local terms energy: -135.712953 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.063 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -407.490755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.490755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.490755 (E_RNA) where: Base-Base interactions energy: -271.824 where: short stacking energy: -104.927 Base-Backbone interact. energy: -0.806 local terms energy: -134.860790 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -355.011593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.011593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.011593 (E_RNA) where: Base-Base interactions energy: -230.417 where: short stacking energy: -103.951 Base-Backbone interact. energy: -0.655 local terms energy: -123.940131 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -298.876263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.876263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.876263 (E_RNA) where: Base-Base interactions energy: -185.375 where: short stacking energy: -83.106 Base-Backbone interact. energy: 0.124 local terms energy: -113.625253 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -11.872 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: 126 Temperature: 1.250000 Total energy: -147.216360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.216360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.216360 (E_RNA) where: Base-Base interactions energy: -43.770 where: short stacking energy: -40.175 Base-Backbone interact. energy: 0.714 local terms energy: -104.160890 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -5.386 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -148.818649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.818649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.818649 (E_RNA) where: Base-Base interactions energy: -56.455 where: short stacking energy: -33.365 Base-Backbone interact. energy: 1.319 local terms energy: -93.682554 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -12.978 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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -115.158548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.158548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.158548 (E_RNA) where: Base-Base interactions energy: -36.551 where: short stacking energy: -26.416 Base-Backbone interact. energy: -0.616 local terms energy: -77.990880 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: 12.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -573.441121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441121 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.361 local terms energy: -172.979599 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -563.452897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.452897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.452897 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.001 local terms energy: -161.793074 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -552.035247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.035247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.035247 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.281 local terms energy: -163.708806 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -462.019139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.019139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.019139 (E_RNA) where: Base-Base interactions energy: -319.119 where: short stacking energy: -121.513 Base-Backbone interact. energy: -0.371 local terms energy: -142.529268 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -36.625 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -410.961478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.961478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.961478 (E_RNA) where: Base-Base interactions energy: -271.259 where: short stacking energy: -125.411 Base-Backbone interact. energy: -0.076 local terms energy: -139.626729 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -384.182195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.182195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.182195 (E_RNA) where: Base-Base interactions energy: -252.138 where: short stacking energy: -103.579 Base-Backbone interact. energy: -1.000 local terms energy: -131.043771 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -316.699948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.699948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.699948 (E_RNA) where: Base-Base interactions energy: -209.309 where: short stacking energy: -96.959 Base-Backbone interact. energy: -0.495 local terms energy: -106.895981 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -143.933374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.933374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.933374 (E_RNA) where: Base-Base interactions energy: -55.265 where: short stacking energy: -42.559 Base-Backbone interact. energy: -0.332 local terms energy: -88.336419 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -146.130636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.130636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.130636 (E_RNA) where: Base-Base interactions energy: -66.760 where: short stacking energy: -42.889 Base-Backbone interact. energy: -0.434 local terms energy: -79.143268 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: 5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -129.923401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.923401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.923401 (E_RNA) where: Base-Base interactions energy: -49.406 where: short stacking energy: -19.709 Base-Backbone interact. energy: 5.078 local terms energy: -85.595221 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -559.345607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.345607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.345607 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.291 local terms energy: -159.768935 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -18.448 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: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -558.036013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.036013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.036013 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.013 local terms energy: -161.232621 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.745 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -534.182325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.182325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.182325 (E_RNA) where: Base-Base interactions energy: -385.323 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.046 local terms energy: -150.822986 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -13.466 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: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -449.036869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.036869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.036869 (E_RNA) where: Base-Base interactions energy: -329.749 where: short stacking energy: -114.000 Base-Backbone interact. energy: -0.259 local terms energy: -119.028897 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -428.594870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.594870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.594870 (E_RNA) where: Base-Base interactions energy: -287.319 where: short stacking energy: -133.423 Base-Backbone interact. energy: 0.668 local terms energy: -141.943437 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -38.918 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: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -389.224971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.224971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.224971 (E_RNA) where: Base-Base interactions energy: -264.896 where: short stacking energy: -123.156 Base-Backbone interact. energy: 0.077 local terms energy: -124.406013 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -303.524321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.524321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524321 (E_RNA) where: Base-Base interactions energy: -194.858 where: short stacking energy: -78.497 Base-Backbone interact. energy: -0.384 local terms energy: -108.283004 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -154.154908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.154908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.154908 (E_RNA) where: Base-Base interactions energy: -73.422 where: short stacking energy: -52.961 Base-Backbone interact. energy: 0.355 local terms energy: -83.545714 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -148.451553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.451553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.451553 (E_RNA) where: Base-Base interactions energy: -66.687 where: short stacking energy: -48.923 Base-Backbone interact. energy: -0.597 local terms energy: -81.340278 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -125.249199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.249199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.249199 (E_RNA) where: Base-Base interactions energy: -48.960 where: short stacking energy: -28.330 Base-Backbone interact. energy: -0.663 local terms energy: -75.626165 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -557.227469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.227469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.227469 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.591 local terms energy: -161.779322 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -551.353228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.353228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.353228 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.084 local terms energy: -157.964358 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.105 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -554.898036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.898036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.898036 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.410 local terms energy: -155.415843 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -438.461437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.461437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.461437 (E_RNA) where: Base-Base interactions energy: -304.368 where: short stacking energy: -134.202 Base-Backbone interact. energy: -0.006 local terms energy: -134.087655 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -448.334468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.334468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.334468 (E_RNA) where: Base-Base interactions energy: -317.669 where: short stacking energy: -112.438 Base-Backbone interact. energy: -0.447 local terms energy: -130.218672 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -12.541 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: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -368.084156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.084156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.084156 (E_RNA) where: Base-Base interactions energy: -255.636 where: short stacking energy: -99.968 Base-Backbone interact. energy: -0.680 local terms energy: -111.768991 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -336.206321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.206321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.206321 (E_RNA) where: Base-Base interactions energy: -208.878 where: short stacking energy: -97.668 Base-Backbone interact. energy: -0.733 local terms energy: -126.595021 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -160.293219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.293219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.293219 (E_RNA) where: Base-Base interactions energy: -78.064 where: short stacking energy: -37.463 Base-Backbone interact. energy: -0.503 local terms energy: -81.725795 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: 8.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -155.299040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.299040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.299040 (E_RNA) where: Base-Base interactions energy: -68.563 where: short stacking energy: -33.607 Base-Backbone interact. energy: -0.244 local terms energy: -86.492028 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -132.661784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.661784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.661784 (E_RNA) where: Base-Base interactions energy: -49.620 where: short stacking energy: -34.514 Base-Backbone interact. energy: 0.216 local terms energy: -83.257326 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -565.607530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.607530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.607530 (E_RNA) where: Base-Base interactions energy: -404.102 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.002 local terms energy: -161.628167 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -555.122106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.122106 (E_RNA) where: Base-Base interactions energy: -400.948 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.007 local terms energy: -154.166923 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -547.945502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.945502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.945502 (E_RNA) where: Base-Base interactions energy: -396.964 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.295 local terms energy: -150.686426 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -454.778926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.778926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.778926 (E_RNA) where: Base-Base interactions energy: -320.300 where: short stacking energy: -132.104 Base-Backbone interact. energy: -0.038 local terms energy: -134.440711 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -38.853 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -450.582055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.582055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.582055 (E_RNA) where: Base-Base interactions energy: -310.822 where: short stacking energy: -114.174 Base-Backbone interact. energy: 1.543 local terms energy: -141.302560 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -373.968283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.968283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.968283 (E_RNA) where: Base-Base interactions energy: -252.243 where: short stacking energy: -108.598 Base-Backbone interact. energy: -0.190 local terms energy: -121.535512 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -328.197438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.197438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.197438 (E_RNA) where: Base-Base interactions energy: -219.031 where: short stacking energy: -89.494 Base-Backbone interact. energy: 0.247 local terms energy: -109.413188 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -154.453751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.453751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.453751 (E_RNA) where: Base-Base interactions energy: -60.791 where: short stacking energy: -44.038 Base-Backbone interact. energy: -1.735 local terms energy: -91.927455 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -146.889224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.889224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.889224 (E_RNA) where: Base-Base interactions energy: -67.245 where: short stacking energy: -53.826 Base-Backbone interact. energy: -0.010 local terms energy: -79.804186 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -141.778241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.778241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.778241 (E_RNA) where: Base-Base interactions energy: -47.427 where: short stacking energy: -43.520 Base-Backbone interact. energy: 1.483 local terms energy: -95.834390 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: 2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -565.195151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.195151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.195151 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -157.598 Base-Backbone interact. energy: 1.955 local terms energy: -166.491117 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -558.756726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.756726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.756726 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.000 local terms energy: -166.964901 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -556.303563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.303563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.303563 (E_RNA) where: Base-Base interactions energy: -398.622 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.002 local terms energy: -157.679643 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -441.995989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.995989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.995989 (E_RNA) where: Base-Base interactions energy: -315.468 where: short stacking energy: -116.294 Base-Backbone interact. energy: -0.406 local terms energy: -126.121734 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -31.071 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -428.323169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.323169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.323169 (E_RNA) where: Base-Base interactions energy: -285.886 where: short stacking energy: -117.888 Base-Backbone interact. energy: -0.173 local terms energy: -142.359502 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -330.964368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.964368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.964368 (E_RNA) where: Base-Base interactions energy: -211.549 where: short stacking energy: -98.438 Base-Backbone interact. energy: -1.696 local terms energy: -117.719081 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -17.499 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -360.032115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.032115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.032115 (E_RNA) where: Base-Base interactions energy: -223.492 where: short stacking energy: -100.575 Base-Backbone interact. energy: -0.162 local terms energy: -136.377823 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -169.326294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.326294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.326294 (E_RNA) where: Base-Base interactions energy: -84.120 where: short stacking energy: -42.316 Base-Backbone interact. energy: -0.519 local terms energy: -84.687217 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -11.930 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: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -147.047546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.047546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.047546 (E_RNA) where: Base-Base interactions energy: -78.165 where: short stacking energy: -38.331 Base-Backbone interact. energy: -0.600 local terms energy: -68.283274 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -3.406 tors. eta vs tors. theta energy: -0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -131.952940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.952940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.952940 (E_RNA) where: Base-Base interactions energy: -44.421 where: short stacking energy: -44.421 Base-Backbone interact. energy: -0.195 local terms energy: -87.528956 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -572.263351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.263351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263351 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.157 local terms energy: -168.485943 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -561.802066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.802066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.802066 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -159.283 Base-Backbone interact. energy: 0.068 local terms energy: -162.932798 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -21.685 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: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -552.662348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662348 (E_RNA) where: Base-Base interactions energy: -389.973 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.004 local terms energy: -162.685429 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -431.233152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.233152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.233152 (E_RNA) where: Base-Base interactions energy: -300.708 where: short stacking energy: -107.206 Base-Backbone interact. energy: 0.778 local terms energy: -131.303787 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -30.865 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: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -425.336234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.336234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.336234 (E_RNA) where: Base-Base interactions energy: -290.208 where: short stacking energy: -124.095 Base-Backbone interact. energy: -0.159 local terms energy: -134.968796 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -348.769206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.769206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.769206 (E_RNA) where: Base-Base interactions energy: -219.385 where: short stacking energy: -97.057 Base-Backbone interact. energy: -0.260 local terms energy: -129.124666 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -28.318 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: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -330.761051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.761051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.761051 (E_RNA) where: Base-Base interactions energy: -209.021 where: short stacking energy: -96.261 Base-Backbone interact. energy: -1.590 local terms energy: -120.149935 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -21.496 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: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -228.205606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.205606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.205606 (E_RNA) where: Base-Base interactions energy: -133.930 where: short stacking energy: -52.598 Base-Backbone interact. energy: -0.526 local terms energy: -93.749776 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -11.870 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: 132 Temperature: 1.300000 Total energy: -135.516566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.516566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.516566 (E_RNA) where: Base-Base interactions energy: -41.042 where: short stacking energy: -31.649 Base-Backbone interact. energy: -0.226 local terms energy: -94.720444 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -117.830860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.830860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.830860 (E_RNA) where: Base-Base interactions energy: -27.554 where: short stacking energy: -25.658 Base-Backbone interact. energy: 0.282 local terms energy: -90.559435 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: 8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -575.183686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.183686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183686 (E_RNA) where: Base-Base interactions energy: -409.117 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.011 local terms energy: -166.615628 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -564.943335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.943335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943335 (E_RNA) where: Base-Base interactions energy: -404.746 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.001 local terms energy: -160.196625 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.466 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: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -552.996523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.996523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.996523 (E_RNA) where: Base-Base interactions energy: -399.993 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.578 local terms energy: -152.425684 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -437.208488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.208488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.208488 (E_RNA) where: Base-Base interactions energy: -302.122 where: short stacking energy: -115.858 Base-Backbone interact. energy: 0.169 local terms energy: -135.256010 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -30.283 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: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -424.086521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.086521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.086521 (E_RNA) where: Base-Base interactions energy: -288.464 where: short stacking energy: -121.556 Base-Backbone interact. energy: -0.084 local terms energy: -135.538372 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -356.506684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.506684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.506684 (E_RNA) where: Base-Base interactions energy: -237.884 where: short stacking energy: -100.974 Base-Backbone interact. energy: -0.524 local terms energy: -118.490112 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -348.970336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.970336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.970336 (E_RNA) where: Base-Base interactions energy: -227.178 where: short stacking energy: -100.941 Base-Backbone interact. energy: -0.399 local terms energy: -121.393136 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -20.869 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: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -185.067121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.067121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.067121 (E_RNA) where: Base-Base interactions energy: -88.368 where: short stacking energy: -46.594 Base-Backbone interact. energy: -0.484 local terms energy: -96.215296 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -163.054488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.054488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.054488 (E_RNA) where: Base-Base interactions energy: -79.616 where: short stacking energy: -52.284 Base-Backbone interact. energy: -0.502 local terms energy: -82.937024 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -135.849968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.849968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.849968 (E_RNA) where: Base-Base interactions energy: -58.639 where: short stacking energy: -34.977 Base-Backbone interact. energy: -0.633 local terms energy: -76.578050 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: 1.793 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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -565.522387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.522387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.522387 (E_RNA) where: Base-Base interactions energy: -403.507 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.017 local terms energy: -163.280481 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -566.809151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.809151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.809151 (E_RNA) where: Base-Base interactions energy: -398.088 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.008 local terms energy: -168.713363 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.885 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -550.831093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.831093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.831093 (E_RNA) where: Base-Base interactions energy: -394.741 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.058 local terms energy: -156.479602 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.766 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: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -408.426084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.426084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.426084 (E_RNA) where: Base-Base interactions energy: -280.838 where: short stacking energy: -104.619 Base-Backbone interact. energy: -0.485 local terms energy: -127.489855 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -456.377410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.377410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.377410 (E_RNA) where: Base-Base interactions energy: -315.679 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.095 local terms energy: -141.152713 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -18.683 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: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -362.830377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.830377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.830377 (E_RNA) where: Base-Base interactions energy: -240.130 where: short stacking energy: -99.712 Base-Backbone interact. energy: 2.262 local terms energy: -124.962913 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -357.643353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.643353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.643353 (E_RNA) where: Base-Base interactions energy: -249.787 where: short stacking energy: -116.110 Base-Backbone interact. energy: 0.046 local terms energy: -107.903056 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -29.931 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: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -199.249477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.249477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.249477 (E_RNA) where: Base-Base interactions energy: -104.271 where: short stacking energy: -52.268 Base-Backbone interact. energy: -1.585 local terms energy: -93.393908 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -4.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -189.119127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.119127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.119127 (E_RNA) where: Base-Base interactions energy: -89.468 where: short stacking energy: -61.332 Base-Backbone interact. energy: 1.935 local terms energy: -101.586303 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -10.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -143.124222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.124222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.124222 (E_RNA) where: Base-Base interactions energy: -58.792 where: short stacking energy: -53.404 Base-Backbone interact. energy: -0.322 local terms energy: -85.422186 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -560.776812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.776812 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.029 local terms energy: -161.143097 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -555.931012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931012 (E_RNA) where: Base-Base interactions energy: -399.119 where: short stacking energy: -156.457 Base-Backbone interact. energy: 0.050 local terms energy: -156.862127 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -557.450421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.450421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.450421 (E_RNA) where: Base-Base interactions energy: -395.302 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.158 local terms energy: -161.990242 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -447.212418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.212418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.212418 (E_RNA) where: Base-Base interactions energy: -315.945 where: short stacking energy: -131.093 Base-Backbone interact. energy: -0.041 local terms energy: -131.226367 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -36.007 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -396.560822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.560822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.560822 (E_RNA) where: Base-Base interactions energy: -271.306 where: short stacking energy: -110.034 Base-Backbone interact. energy: -0.279 local terms energy: -124.976277 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -401.562868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.562868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.562868 (E_RNA) where: Base-Base interactions energy: -263.923 where: short stacking energy: -110.869 Base-Backbone interact. energy: -0.305 local terms energy: -137.334891 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -33.004 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: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -328.043754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.043754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.043754 (E_RNA) where: Base-Base interactions energy: -213.228 where: short stacking energy: -84.734 Base-Backbone interact. energy: 0.273 local terms energy: -116.225653 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -196.440703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.440703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.440703 (E_RNA) where: Base-Base interactions energy: -102.811 where: short stacking energy: -40.153 Base-Backbone interact. energy: -0.439 local terms energy: -93.190800 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: 0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -148.210606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.210606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.210606 (E_RNA) where: Base-Base interactions energy: -70.634 where: short stacking energy: -37.080 Base-Backbone interact. energy: -0.885 local terms energy: -76.691868 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: 1.569 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: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -119.465593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.465593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.465593 (E_RNA) where: Base-Base interactions energy: -50.137 where: short stacking energy: -35.679 Base-Backbone interact. energy: -1.588 local terms energy: -67.740354 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: 6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -564.549736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.549736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.549736 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.437 local terms energy: -157.045416 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -551.302469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.302469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.302469 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -157.500 Base-Backbone interact. energy: -0.020 local terms energy: -158.357130 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -553.352177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.352177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.352177 (E_RNA) where: Base-Base interactions energy: -395.161 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.002 local terms energy: -158.189743 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.999 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -439.252627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.252627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.252627 (E_RNA) where: Base-Base interactions energy: -307.701 where: short stacking energy: -115.304 Base-Backbone interact. energy: 1.491 local terms energy: -133.042102 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -33.084 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: 136 Temperature: 1.100000 Total energy: -439.786695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.786695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.786695 (E_RNA) where: Base-Base interactions energy: -306.582 where: short stacking energy: -123.084 Base-Backbone interact. energy: -0.633 local terms energy: -132.571665 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -378.711863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.711863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.711863 (E_RNA) where: Base-Base interactions energy: -270.460 where: short stacking energy: -104.513 Base-Backbone interact. energy: -1.082 local terms energy: -107.170368 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -307.777053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.777053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.777053 (E_RNA) where: Base-Base interactions energy: -205.176 where: short stacking energy: -78.529 Base-Backbone interact. energy: -0.333 local terms energy: -102.267768 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -239.225577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.225577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.225577 (E_RNA) where: Base-Base interactions energy: -136.832 where: short stacking energy: -49.507 Base-Backbone interact. energy: -0.716 local terms energy: -101.677129 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -5.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -138.260219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.260219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.260219 (E_RNA) where: Base-Base interactions energy: -59.303 where: short stacking energy: -45.549 Base-Backbone interact. energy: -0.388 local terms energy: -79.652464 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -126.457571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.457571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.457571 (E_RNA) where: Base-Base interactions energy: -47.588 where: short stacking energy: -24.787 Base-Backbone interact. energy: 0.545 local terms energy: -79.414459 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -571.107141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.107141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.107141 (E_RNA) where: Base-Base interactions energy: -405.823 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.001 local terms energy: -165.620073 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -25.015 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: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -559.936677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.936677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.936677 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.006 local terms energy: -163.204580 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -558.640566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.640566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640566 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.285 local terms energy: -159.593857 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -436.239246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.239246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.239246 (E_RNA) where: Base-Base interactions energy: -306.111 where: short stacking energy: -123.536 Base-Backbone interact. energy: -0.152 local terms energy: -129.977090 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -456.312199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.312199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.312199 (E_RNA) where: Base-Base interactions energy: -308.301 where: short stacking energy: -121.712 Base-Backbone interact. energy: -0.220 local terms energy: -147.791290 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -39.062 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: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -400.814405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.814405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.814405 (E_RNA) where: Base-Base interactions energy: -277.615 where: short stacking energy: -114.119 Base-Backbone interact. energy: -0.731 local terms energy: -122.468573 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -25.546 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -284.985342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.985342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.985342 (E_RNA) where: Base-Base interactions energy: -175.947 where: short stacking energy: -72.384 Base-Backbone interact. energy: -2.268 local terms energy: -106.770342 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -173.066687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.066687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.066687 (E_RNA) where: Base-Base interactions energy: -96.161 where: short stacking energy: -31.443 Base-Backbone interact. energy: -1.582 local terms energy: -75.323666 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -202.633143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.633143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.633143 (E_RNA) where: Base-Base interactions energy: -111.733 where: short stacking energy: -52.340 Base-Backbone interact. energy: 0.472 local terms energy: -91.371942 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -6.593 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: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -126.836833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.836833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.836833 (E_RNA) where: Base-Base interactions energy: -43.433 where: short stacking energy: -31.879 Base-Backbone interact. energy: -0.359 local terms energy: -83.044949 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -20.806 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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -562.925084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.925084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.925084 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.123 local terms energy: -159.848936 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -48.276 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -558.397140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.397140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.397140 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.007 local terms energy: -163.557320 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -553.644208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.644208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.644208 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.004 local terms energy: -158.753880 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -436.064185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.064185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.064185 (E_RNA) where: Base-Base interactions energy: -305.089 where: short stacking energy: -115.255 Base-Backbone interact. energy: -0.254 local terms energy: -130.720799 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -477.126913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.126913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.126913 (E_RNA) where: Base-Base interactions energy: -330.071 where: short stacking energy: -137.438 Base-Backbone interact. energy: -0.005 local terms energy: -147.050791 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -395.500285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.500285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.500285 (E_RNA) where: Base-Base interactions energy: -268.758 where: short stacking energy: -105.697 Base-Backbone interact. energy: 3.381 local terms energy: -130.123602 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -268.049293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.049293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.049293 (E_RNA) where: Base-Base interactions energy: -163.036 where: short stacking energy: -85.704 Base-Backbone interact. energy: -0.031 local terms energy: -105.190372 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -214.849762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.849762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.849762 (E_RNA) where: Base-Base interactions energy: -118.384 where: short stacking energy: -59.433 Base-Backbone interact. energy: -0.013 local terms energy: -96.452372 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -13.668 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: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -191.956965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.956965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.956965 (E_RNA) where: Base-Base interactions energy: -94.158 where: short stacking energy: -40.326 Base-Backbone interact. energy: 0.338 local terms energy: -98.136578 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -6.665 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: 138 Temperature: 1.350000 Total energy: -140.995382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.995382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.995382 (E_RNA) where: Base-Base interactions energy: -49.254 where: short stacking energy: -44.251 Base-Backbone interact. energy: -0.183 local terms energy: -91.558142 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -6.226 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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -566.914587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.914587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.914587 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.003 local terms energy: -167.649132 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -555.506812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.506812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.506812 (E_RNA) where: Base-Base interactions energy: -386.168 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.012 local terms energy: -169.327627 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -50.810 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: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -560.706111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.706111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.706111 (E_RNA) where: Base-Base interactions energy: -406.124 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.025 local terms energy: -154.946760 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -492.479240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.479240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.479240 (E_RNA) where: Base-Base interactions energy: -341.582 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.126 local terms energy: -150.771256 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -39.480 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: 139 Temperature: 1.100000 Total energy: -430.526853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.526853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.526853 (E_RNA) where: Base-Base interactions energy: -292.586 where: short stacking energy: -115.518 Base-Backbone interact. energy: -0.339 local terms energy: -137.602218 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -35.307 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: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -411.945372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.945372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.945372 (E_RNA) where: Base-Base interactions energy: -281.687 where: short stacking energy: -114.608 Base-Backbone interact. energy: -1.025 local terms energy: -129.233675 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -288.784867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.784867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.784867 (E_RNA) where: Base-Base interactions energy: -184.003 where: short stacking energy: -72.116 Base-Backbone interact. energy: -0.507 local terms energy: -104.274961 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -203.118309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.118309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.118309 (E_RNA) where: Base-Base interactions energy: -113.658 where: short stacking energy: -73.045 Base-Backbone interact. energy: -0.204 local terms energy: -90.061999 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -206.747006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.747006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.747006 (E_RNA) where: Base-Base interactions energy: -113.578 where: short stacking energy: -60.377 Base-Backbone interact. energy: 0.659 local terms energy: -93.827484 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -0.784 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: 139 Temperature: 1.350000 Total energy: -119.743220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.743220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.743220 (E_RNA) where: Base-Base interactions energy: -48.446 where: short stacking energy: -45.008 Base-Backbone interact. energy: -0.538 local terms energy: -70.758483 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -572.160764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.160764 (E_RNA) where: Base-Base interactions energy: -406.076 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.000 local terms energy: -166.084547 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.962 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -561.140312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.140312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.140312 (E_RNA) where: Base-Base interactions energy: -403.984 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.001 local terms energy: -157.155267 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -558.928463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.928463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.928463 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.127 local terms energy: -156.882564 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -503.872203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.872203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.872203 (E_RNA) where: Base-Base interactions energy: -363.114 where: short stacking energy: -141.907 Base-Backbone interact. energy: -0.013 local terms energy: -140.744679 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -448.156094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.156094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.156094 (E_RNA) where: Base-Base interactions energy: -315.077 where: short stacking energy: -127.348 Base-Backbone interact. energy: -0.531 local terms energy: -132.547483 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -395.038989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.038989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.038989 (E_RNA) where: Base-Base interactions energy: -277.451 where: short stacking energy: -107.403 Base-Backbone interact. energy: -0.197 local terms energy: -120.171399 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.780 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -368.382915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.382915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.382915 (E_RNA) where: Base-Base interactions energy: -266.682 where: short stacking energy: -103.024 Base-Backbone interact. energy: 2.194 local terms energy: -103.895563 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -183.952612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.952612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.952612 (E_RNA) where: Base-Base interactions energy: -92.708 where: short stacking energy: -58.464 Base-Backbone interact. energy: -0.428 local terms energy: -90.816548 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -238.086067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.086067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.086067 (E_RNA) where: Base-Base interactions energy: -136.982 where: short stacking energy: -53.949 Base-Backbone interact. energy: -0.432 local terms energy: -100.672400 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -8.982 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -129.107690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.107690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.107690 (E_RNA) where: Base-Base interactions energy: -55.579 where: short stacking energy: -43.097 Base-Backbone interact. energy: -1.343 local terms energy: -72.184999 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: 1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -560.379762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.379762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.379762 (E_RNA) where: Base-Base interactions energy: -398.922 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.003 local terms energy: -161.454590 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.190 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: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -559.797760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797760 (E_RNA) where: Base-Base interactions energy: -404.480 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.010 local terms energy: -156.682456 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -552.698268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.698268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.698268 (E_RNA) where: Base-Base interactions energy: -398.045 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.002 local terms energy: -154.652008 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -489.407506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.407506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.407506 (E_RNA) where: Base-Base interactions energy: -348.773 where: short stacking energy: -132.919 Base-Backbone interact. energy: -0.181 local terms energy: -140.453474 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -39.437 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: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -488.629756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.629756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.629756 (E_RNA) where: Base-Base interactions energy: -354.068 where: short stacking energy: -134.651 Base-Backbone interact. energy: -0.013 local terms energy: -135.475119 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -390.774591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.774591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.774591 (E_RNA) where: Base-Base interactions energy: -267.830 where: short stacking energy: -116.628 Base-Backbone interact. energy: -0.198 local terms energy: -122.746237 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -28.181 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: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -372.685243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.685243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.685243 (E_RNA) where: Base-Base interactions energy: -252.636 where: short stacking energy: -94.072 Base-Backbone interact. energy: -1.180 local terms energy: -118.869176 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -247.609288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.609288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.609288 (E_RNA) where: Base-Base interactions energy: -151.781 where: short stacking energy: -51.983 Base-Backbone interact. energy: 2.838 local terms energy: -98.666723 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -189.487428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.487428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.487428 (E_RNA) where: Base-Base interactions energy: -102.919 where: short stacking energy: -42.221 Base-Backbone interact. energy: 1.135 local terms energy: -87.704070 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -128.624676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.624676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.624676 (E_RNA) where: Base-Base interactions energy: -47.414 where: short stacking energy: -29.670 Base-Backbone interact. energy: -0.295 local terms energy: -82.822376 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: 1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -565.940067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.940067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.940067 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.045 local terms energy: -164.549674 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -49.459 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: 142 Temperature: 0.950000 Total energy: -558.131330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.131330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.131330 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.001 local terms energy: -156.086686 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -550.109778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.109778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.109778 (E_RNA) where: Base-Base interactions energy: -395.344 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.001 local terms energy: -155.185504 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -27.526 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: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -500.080434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.080434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.080434 (E_RNA) where: Base-Base interactions energy: -354.288 where: short stacking energy: -131.105 Base-Backbone interact. energy: -0.058 local terms energy: -145.734134 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -41.960 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: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -498.196992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.196992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.196992 (E_RNA) where: Base-Base interactions energy: -345.340 where: short stacking energy: -130.060 Base-Backbone interact. energy: -0.002 local terms energy: -152.854891 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -395.353704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.353704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.353704 (E_RNA) where: Base-Base interactions energy: -269.989 where: short stacking energy: -104.503 Base-Backbone interact. energy: 0.403 local terms energy: -125.768136 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -26.973 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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -349.327487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.327487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.327487 (E_RNA) where: Base-Base interactions energy: -241.748 where: short stacking energy: -87.518 Base-Backbone interact. energy: -0.437 local terms energy: -107.142813 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -13.645 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -261.657049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.657049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.657049 (E_RNA) where: Base-Base interactions energy: -155.660 where: short stacking energy: -72.492 Base-Backbone interact. energy: 0.749 local terms energy: -106.874291 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -134.632796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.632796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.632796 (E_RNA) where: Base-Base interactions energy: -51.623 where: short stacking energy: -50.670 Base-Backbone interact. energy: 0.037 local terms energy: -83.047284 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: 5.202 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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -229.098013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.098013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.098013 (E_RNA) where: Base-Base interactions energy: -142.960 where: short stacking energy: -71.123 Base-Backbone interact. energy: -0.117 local terms energy: -86.061059 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -10.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -561.804882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.804882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.804882 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.287 local terms energy: -162.571541 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -560.665651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.665651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.665651 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.788 local terms energy: -156.481914 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -547.091966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.091966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.091966 (E_RNA) where: Base-Base interactions energy: -391.487 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.036 local terms energy: -155.916591 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -537.618193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.618193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.618193 (E_RNA) where: Base-Base interactions energy: -387.127 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.047 local terms energy: -150.444017 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -488.013252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.013252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.013252 (E_RNA) where: Base-Base interactions energy: -342.199 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.103 local terms energy: -145.711146 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -367.576453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.576453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.576453 (E_RNA) where: Base-Base interactions energy: -252.804 where: short stacking energy: -98.996 Base-Backbone interact. energy: 0.927 local terms energy: -115.699147 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -381.740037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.740037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.740037 (E_RNA) where: Base-Base interactions energy: -259.863 where: short stacking energy: -101.987 Base-Backbone interact. energy: 0.539 local terms energy: -122.416379 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -27.200 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: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -227.629792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.629792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.629792 (E_RNA) where: Base-Base interactions energy: -125.254 where: short stacking energy: -63.663 Base-Backbone interact. energy: -1.989 local terms energy: -100.386315 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -7.425 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: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -174.112566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.112566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.112566 (E_RNA) where: Base-Base interactions energy: -80.984 where: short stacking energy: -40.240 Base-Backbone interact. energy: -1.019 local terms energy: -92.376796 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -272.442715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.442715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.442715 (E_RNA) where: Base-Base interactions energy: -173.381 where: short stacking energy: -75.609 Base-Backbone interact. energy: -1.664 local terms energy: -97.405357 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -566.728101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.728101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.728101 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.005 local terms energy: -168.094681 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -574.815806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.815806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.815806 (E_RNA) where: Base-Base interactions energy: -414.196 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.007 local terms energy: -160.612700 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -25.712 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: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -530.076780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.076780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.076780 (E_RNA) where: Base-Base interactions energy: -376.707 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.134 local terms energy: -153.235893 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -541.804150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.804150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.804150 (E_RNA) where: Base-Base interactions energy: -385.423 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.041 local terms energy: -156.339817 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -23.928 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: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -502.305724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.305724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.305724 (E_RNA) where: Base-Base interactions energy: -359.667 where: short stacking energy: -126.948 Base-Backbone interact. energy: -2.008 local terms energy: -140.631024 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -399.302401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.302401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.302401 (E_RNA) where: Base-Base interactions energy: -277.928 where: short stacking energy: -108.640 Base-Backbone interact. energy: -0.796 local terms energy: -120.578004 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -383.001462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.001462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.001462 (E_RNA) where: Base-Base interactions energy: -267.781 where: short stacking energy: -115.691 Base-Backbone interact. energy: -0.080 local terms energy: -115.139981 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -23.960 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: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -207.933399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.933399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.933399 (E_RNA) where: Base-Base interactions energy: -104.494 where: short stacking energy: -58.268 Base-Backbone interact. energy: 1.276 local terms energy: -104.715437 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -8.688 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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -293.747454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.747454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.747454 (E_RNA) where: Base-Base interactions energy: -195.946 where: short stacking energy: -74.032 Base-Backbone interact. energy: -0.271 local terms energy: -97.530124 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -161.980228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.980228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.980228 (E_RNA) where: Base-Base interactions energy: -78.321 where: short stacking energy: -38.371 Base-Backbone interact. energy: 1.053 local terms energy: -84.712347 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -3.181 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -565.352454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.352454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352454 (E_RNA) where: Base-Base interactions energy: -398.776 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.238 local terms energy: -166.338420 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -27.320 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -558.999010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.999010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999010 (E_RNA) where: Base-Base interactions energy: -390.240 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.262 local terms energy: -168.497262 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.294 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: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -540.132920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.132920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132920 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.104 local terms energy: -151.317552 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -534.838251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.838251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.838251 (E_RNA) where: Base-Base interactions energy: -390.446 where: short stacking energy: -153.270 Base-Backbone interact. energy: -0.021 local terms energy: -144.371648 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.036 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: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -498.011360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.011360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.011360 (E_RNA) where: Base-Base interactions energy: -356.196 where: short stacking energy: -129.528 Base-Backbone interact. energy: -0.502 local terms energy: -141.313637 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -381.748779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.748779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.748779 (E_RNA) where: Base-Base interactions energy: -255.546 where: short stacking energy: -108.519 Base-Backbone interact. energy: 0.365 local terms energy: -126.567623 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -399.009871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.009871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.009871 (E_RNA) where: Base-Base interactions energy: -284.276 where: short stacking energy: -105.924 Base-Backbone interact. energy: -0.813 local terms energy: -113.920446 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -310.309968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.309968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.309968 (E_RNA) where: Base-Base interactions energy: -194.170 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.041 local terms energy: -116.099170 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -19.746 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: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -204.817796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.817796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.817796 (E_RNA) where: Base-Base interactions energy: -115.915 where: short stacking energy: -69.825 Base-Backbone interact. energy: -0.465 local terms energy: -88.438351 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -116.960818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.960818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.960818 (E_RNA) where: Base-Base interactions energy: -38.738 where: short stacking energy: -30.042 Base-Backbone interact. energy: 1.131 local terms energy: -79.354133 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -0.556 tors. eta vs tors. theta energy: 3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -563.767862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.767862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.767862 (E_RNA) where: Base-Base interactions energy: -407.853 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.002 local terms energy: -155.913459 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.978 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: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -556.160048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.160048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.160048 (E_RNA) where: Base-Base interactions energy: -394.513 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.008 local terms energy: -163.982575 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -559.688571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.688571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.688571 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.052 local terms energy: -154.228742 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -542.729673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.729673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.729673 (E_RNA) where: Base-Base interactions energy: -399.086 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.101 local terms energy: -143.542460 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -514.888745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.888745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.888745 (E_RNA) where: Base-Base interactions energy: -363.507 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.054 local terms energy: -151.326937 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -24.748 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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -392.430993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.430993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.430993 (E_RNA) where: Base-Base interactions energy: -272.746 where: short stacking energy: -102.765 Base-Backbone interact. energy: -0.441 local terms energy: -119.243669 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.516 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -379.732793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.732793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.732793 (E_RNA) where: Base-Base interactions energy: -266.542 where: short stacking energy: -108.376 Base-Backbone interact. energy: 3.088 local terms energy: -116.291410 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -321.044730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.044730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.044730 (E_RNA) where: Base-Base interactions energy: -214.866 where: short stacking energy: -96.588 Base-Backbone interact. energy: -0.687 local terms energy: -105.492136 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -24.110 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: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -212.765691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.765691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.765691 (E_RNA) where: Base-Base interactions energy: -97.393 where: short stacking energy: -57.570 Base-Backbone interact. energy: 0.321 local terms energy: -115.693081 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -144.882820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.882820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.882820 (E_RNA) where: Base-Base interactions energy: -49.923 where: short stacking energy: -49.923 Base-Backbone interact. energy: -0.149 local terms energy: -95.216550 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -580.675550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.675550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.675550 (E_RNA) where: Base-Base interactions energy: -412.704 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.064 local terms energy: -167.907123 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -556.359720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.359720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.359720 (E_RNA) where: Base-Base interactions energy: -393.214 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.002 local terms energy: -163.143483 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -25.581 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: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -561.509891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.509891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.509891 (E_RNA) where: Base-Base interactions energy: -401.614 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.002 local terms energy: -160.031098 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.987 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: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -509.980574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.980574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.980574 (E_RNA) where: Base-Base interactions energy: -370.799 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.055 local terms energy: -139.126680 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -44.487 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: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -532.820320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.820320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.820320 (E_RNA) where: Base-Base interactions energy: -382.463 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.310 local terms energy: -150.046874 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.075 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: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -398.038841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.038841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.038841 (E_RNA) where: Base-Base interactions energy: -257.287 where: short stacking energy: -109.503 Base-Backbone interact. energy: -0.407 local terms energy: -140.344885 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -363.413217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.413217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.413217 (E_RNA) where: Base-Base interactions energy: -256.038 where: short stacking energy: -97.181 Base-Backbone interact. energy: -0.708 local terms energy: -106.667227 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -308.540527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.540527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.540527 (E_RNA) where: Base-Base interactions energy: -209.252 where: short stacking energy: -87.433 Base-Backbone interact. energy: -0.340 local terms energy: -98.948797 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -210.797634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.797634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.797634 (E_RNA) where: Base-Base interactions energy: -121.452 where: short stacking energy: -63.375 Base-Backbone interact. energy: -0.466 local terms energy: -89.128191 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -141.525318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.525318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.525318 (E_RNA) where: Base-Base interactions energy: -37.834 where: short stacking energy: -28.464 Base-Backbone interact. energy: -0.471 local terms energy: -104.039478 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -19.345 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: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -570.431990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.431990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.431990 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.002 local terms energy: -163.421269 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -558.777563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.777563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777563 (E_RNA) where: Base-Base interactions energy: -397.905 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.002 local terms energy: -160.870050 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -528.472639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.472639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.472639 (E_RNA) where: Base-Base interactions energy: -379.391 where: short stacking energy: -148.923 Base-Backbone interact. energy: -0.733 local terms energy: -148.348955 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -547.143604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.143604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.143604 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.211 local terms energy: -159.670086 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -535.132581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.132581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.132581 (E_RNA) where: Base-Base interactions energy: -396.633 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.123 local terms energy: -138.376800 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -378.080618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.080618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.080618 (E_RNA) where: Base-Base interactions energy: -257.982 where: short stacking energy: -102.321 Base-Backbone interact. energy: 0.280 local terms energy: -120.378166 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -20.851 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: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -316.403556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.403556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.403556 (E_RNA) where: Base-Base interactions energy: -199.389 where: short stacking energy: -87.586 Base-Backbone interact. energy: -0.648 local terms energy: -116.366671 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -328.605323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.605323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.605323 (E_RNA) where: Base-Base interactions energy: -222.804 where: short stacking energy: -88.784 Base-Backbone interact. energy: 1.924 local terms energy: -107.726033 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -19.859 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: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -213.034727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.034727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.034727 (E_RNA) where: Base-Base interactions energy: -121.319 where: short stacking energy: -59.492 Base-Backbone interact. energy: 1.285 local terms energy: -93.000848 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -10.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -133.846993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.846993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.846993 (E_RNA) where: Base-Base interactions energy: -49.134 where: short stacking energy: -44.878 Base-Backbone interact. energy: -0.198 local terms energy: -84.514648 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -558.763645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.763645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.763645 (E_RNA) where: Base-Base interactions energy: -401.223 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.004 local terms energy: -157.536783 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -557.977516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.977516 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.001 local terms energy: -154.849243 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -524.399826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.399826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.399826 (E_RNA) where: Base-Base interactions energy: -372.967 where: short stacking energy: -150.525 Base-Backbone interact. energy: -0.137 local terms energy: -151.296360 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -552.593254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.593254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.593254 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.015 local terms energy: -159.427727 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -518.172844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.172844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.172844 (E_RNA) where: Base-Base interactions energy: -365.794 where: short stacking energy: -141.937 Base-Backbone interact. energy: -0.104 local terms energy: -152.274027 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -21.613 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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -387.115841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.115841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.115841 (E_RNA) where: Base-Base interactions energy: -262.271 where: short stacking energy: -102.646 Base-Backbone interact. energy: 0.603 local terms energy: -125.447454 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -21.380 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: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -329.907971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.907971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.907971 (E_RNA) where: Base-Base interactions energy: -205.252 where: short stacking energy: -96.350 Base-Backbone interact. energy: 0.185 local terms energy: -125.043222 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -327.317165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.317165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.317165 (E_RNA) where: Base-Base interactions energy: -222.653 where: short stacking energy: -75.549 Base-Backbone interact. energy: 1.845 local terms energy: -106.508723 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -210.876552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.876552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.876552 (E_RNA) where: Base-Base interactions energy: -115.824 where: short stacking energy: -56.268 Base-Backbone interact. energy: -1.640 local terms energy: -93.411817 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -128.872928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.872928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.872928 (E_RNA) where: Base-Base interactions energy: -46.877 where: short stacking energy: -36.599 Base-Backbone interact. energy: -0.431 local terms energy: -81.932814 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: 4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -582.949155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949155 (E_RNA) where: Base-Base interactions energy: -415.431 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.002 local terms energy: -167.516566 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -49.823 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: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -562.983773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983773 (E_RNA) where: Base-Base interactions energy: -399.992 where: short stacking energy: -160.867 Base-Backbone interact. energy: 0.161 local terms energy: -163.152835 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -561.017529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.017529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.017529 (E_RNA) where: Base-Base interactions energy: -397.814 where: short stacking energy: -158.795 Base-Backbone interact. energy: 0.302 local terms energy: -163.506131 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -545.426352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.426352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.426352 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.065 local terms energy: -155.594120 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -21.987 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: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -533.567456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.567456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.567456 (E_RNA) where: Base-Base interactions energy: -384.340 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.003 local terms energy: -149.223915 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.729 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -376.473419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.473419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.473419 (E_RNA) where: Base-Base interactions energy: -264.684 where: short stacking energy: -103.344 Base-Backbone interact. energy: -0.228 local terms energy: -111.561258 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -354.163113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.163113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.163113 (E_RNA) where: Base-Base interactions energy: -248.525 where: short stacking energy: -98.610 Base-Backbone interact. energy: -0.526 local terms energy: -105.112577 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -20.276 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -339.138864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.138864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.138864 (E_RNA) where: Base-Base interactions energy: -220.335 where: short stacking energy: -98.448 Base-Backbone interact. energy: -1.019 local terms energy: -117.784946 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -28.526 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: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -132.562283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.562283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.562283 (E_RNA) where: Base-Base interactions energy: -48.081 where: short stacking energy: -41.181 Base-Backbone interact. energy: -0.594 local terms energy: -83.887703 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: 5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -192.958951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.958951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.958951 (E_RNA) where: Base-Base interactions energy: -98.002 where: short stacking energy: -50.991 Base-Backbone interact. energy: -0.024 local terms energy: -94.933513 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -6.338 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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -570.925009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.925009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.925009 (E_RNA) where: Base-Base interactions energy: -406.993 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.010 local terms energy: -163.922204 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -51.174 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: 151 Temperature: 0.950000 Total energy: -563.923577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.923577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.923577 (E_RNA) where: Base-Base interactions energy: -400.213 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.578 local terms energy: -163.132140 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -47.653 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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -558.862095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.862095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.862095 (E_RNA) where: Base-Base interactions energy: -395.395 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.002 local terms energy: -163.464993 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -553.090813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.090813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.090813 (E_RNA) where: Base-Base interactions energy: -394.829 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.007 local terms energy: -161.397482 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.258 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: 3.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -528.917243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.917243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.917243 (E_RNA) where: Base-Base interactions energy: -383.732 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.513 local terms energy: -144.672939 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -44.277 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: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -385.317114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.317114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.317114 (E_RNA) where: Base-Base interactions energy: -268.724 where: short stacking energy: -101.728 Base-Backbone interact. energy: 0.701 local terms energy: -117.294225 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -26.092 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: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -377.525272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.525272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.525272 (E_RNA) where: Base-Base interactions energy: -266.215 where: short stacking energy: -100.737 Base-Backbone interact. energy: -0.848 local terms energy: -110.462444 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -20.028 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -330.510469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.510469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.510469 (E_RNA) where: Base-Base interactions energy: -216.273 where: short stacking energy: -99.640 Base-Backbone interact. energy: -0.240 local terms energy: -113.997924 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -159.345723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.345723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.345723 (E_RNA) where: Base-Base interactions energy: -65.762 where: short stacking energy: -42.505 Base-Backbone interact. energy: -0.795 local terms energy: -92.788782 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -1.794 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -167.211426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.211426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.211426 (E_RNA) where: Base-Base interactions energy: -78.603 where: short stacking energy: -31.800 Base-Backbone interact. energy: 1.727 local terms energy: -90.335078 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: 8.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -568.819626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.819626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.819626 (E_RNA) where: Base-Base interactions energy: -405.531 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.003 local terms energy: -163.286395 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.276 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -553.573389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.573389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.573389 (E_RNA) where: Base-Base interactions energy: -394.396 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.010 local terms energy: -159.167353 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -549.034111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.034111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034111 (E_RNA) where: Base-Base interactions energy: -393.648 where: short stacking energy: -157.337 Base-Backbone interact. energy: 0.004 local terms energy: -156.709282 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -547.755250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.755250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.755250 (E_RNA) where: Base-Base interactions energy: -390.740 where: short stacking energy: -154.947 Base-Backbone interact. energy: 1.454 local terms energy: -160.455865 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.344 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: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -529.420669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.420669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.420669 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.450 local terms energy: -149.378241 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -378.500602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.500602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.500602 (E_RNA) where: Base-Base interactions energy: -264.678 where: short stacking energy: -98.935 Base-Backbone interact. energy: -1.117 local terms energy: -112.704755 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -23.396 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: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -422.783490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.783490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.783490 (E_RNA) where: Base-Base interactions energy: -300.200 where: short stacking energy: -123.466 Base-Backbone interact. energy: -1.195 local terms energy: -121.388023 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -346.006331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.006331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.006331 (E_RNA) where: Base-Base interactions energy: -232.894 where: short stacking energy: -101.507 Base-Backbone interact. energy: -0.382 local terms energy: -112.730679 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -146.772174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.772174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.772174 (E_RNA) where: Base-Base interactions energy: -51.117 where: short stacking energy: -45.605 Base-Backbone interact. energy: -0.183 local terms energy: -95.471659 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -5.721 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -172.435274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.435274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.435274 (E_RNA) where: Base-Base interactions energy: -89.316 where: short stacking energy: -51.281 Base-Backbone interact. energy: 1.440 local terms energy: -84.559182 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -568.630112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.630112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.630112 (E_RNA) where: Base-Base interactions energy: -404.869 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.186 local terms energy: -163.574807 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -24.436 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -543.713294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.713294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713294 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.176 local terms energy: -148.702603 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -557.638578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.638578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.638578 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.006 local terms energy: -167.203954 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -541.753867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.753867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.753867 (E_RNA) where: Base-Base interactions energy: -381.284 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.308 local terms energy: -160.847746 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -537.020083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.020083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.020083 (E_RNA) where: Base-Base interactions energy: -390.814 where: short stacking energy: -149.727 Base-Backbone interact. energy: -0.090 local terms energy: -146.116203 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -20.231 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: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -441.775299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.775299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.775299 (E_RNA) where: Base-Base interactions energy: -309.565 where: short stacking energy: -122.035 Base-Backbone interact. energy: -0.323 local terms energy: -131.887303 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -388.146370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.146370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.146370 (E_RNA) where: Base-Base interactions energy: -274.223 where: short stacking energy: -90.218 Base-Backbone interact. energy: 0.441 local terms energy: -114.364475 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -21.463 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: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -331.999454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.999454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.999454 (E_RNA) where: Base-Base interactions energy: -216.808 where: short stacking energy: -95.121 Base-Backbone interact. energy: -0.528 local terms energy: -114.663710 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -125.439570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.439570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.439570 (E_RNA) where: Base-Base interactions energy: -33.501 where: short stacking energy: -24.629 Base-Backbone interact. energy: 0.218 local terms energy: -92.156273 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: 3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -213.598969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.598969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.598969 (E_RNA) where: Base-Base interactions energy: -108.885 where: short stacking energy: -58.461 Base-Backbone interact. energy: -0.449 local terms energy: -104.264894 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -13.668 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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -565.112744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.112744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.112744 (E_RNA) where: Base-Base interactions energy: -399.779 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.005 local terms energy: -165.615457 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.686 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: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -560.294278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.294278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294278 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.577 local terms energy: -158.311620 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -549.760505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.760505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.760505 (E_RNA) where: Base-Base interactions energy: -386.141 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.017 local terms energy: -163.602958 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -539.745020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.745020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.745020 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.001 local terms energy: -149.419750 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.957 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -533.447333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.447333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.447333 (E_RNA) where: Base-Base interactions energy: -389.990 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.046 local terms energy: -143.411268 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -437.705474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.705474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.705474 (E_RNA) where: Base-Base interactions energy: -314.101 where: short stacking energy: -120.343 Base-Backbone interact. energy: -0.341 local terms energy: -124.469791 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -31.956 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: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -379.077961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.077961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.077961 (E_RNA) where: Base-Base interactions energy: -257.914 where: short stacking energy: -103.724 Base-Backbone interact. energy: -0.773 local terms energy: -122.122797 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -331.186425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.186425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.186425 (E_RNA) where: Base-Base interactions energy: -212.942 where: short stacking energy: -86.349 Base-Backbone interact. energy: 0.479 local terms energy: -118.723613 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -19.107 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: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -206.856359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.856359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.856359 (E_RNA) where: Base-Base interactions energy: -127.014 where: short stacking energy: -64.553 Base-Backbone interact. energy: -0.231 local terms energy: -80.277995 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -152.558225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.558225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.558225 (E_RNA) where: Base-Base interactions energy: -63.721 where: short stacking energy: -45.913 Base-Backbone interact. energy: 0.985 local terms energy: -89.821983 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -555.296789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.296789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.296789 (E_RNA) where: Base-Base interactions energy: -397.524 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.365 local terms energy: -157.407759 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -562.021303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.021303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.021303 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -154.885 Base-Backbone interact. energy: 1.265 local terms energy: -162.465854 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -544.706363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.706363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.706363 (E_RNA) where: Base-Base interactions energy: -385.128 where: short stacking energy: -147.906 Base-Backbone interact. energy: -0.002 local terms energy: -159.576472 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -527.040232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.040232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.040232 (E_RNA) where: Base-Base interactions energy: -388.559 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.004 local terms energy: -138.477213 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -41.798 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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -540.559027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.559027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.559027 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -148.495 Base-Backbone interact. energy: -0.254 local terms energy: -152.668338 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -454.077947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.077947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.077947 (E_RNA) where: Base-Base interactions energy: -330.238 where: short stacking energy: -112.019 Base-Backbone interact. energy: -0.705 local terms energy: -123.134395 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -30.341 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: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -394.567065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.567065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.567065 (E_RNA) where: Base-Base interactions energy: -279.442 where: short stacking energy: -108.519 Base-Backbone interact. energy: 2.332 local terms energy: -117.457539 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -321.463028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.463028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.463028 (E_RNA) where: Base-Base interactions energy: -229.926 where: short stacking energy: -96.877 Base-Backbone interact. energy: -0.304 local terms energy: -91.232746 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -213.343580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.343580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.343580 (E_RNA) where: Base-Base interactions energy: -126.936 where: short stacking energy: -63.536 Base-Backbone interact. energy: 0.022 local terms energy: -86.429506 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -122.706535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.706535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.706535 (E_RNA) where: Base-Base interactions energy: -35.359 where: short stacking energy: -25.828 Base-Backbone interact. energy: -0.077 local terms energy: -87.270540 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: 1.573 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: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -561.099760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.099760 (E_RNA) where: Base-Base interactions energy: -395.736 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.121 local terms energy: -165.242653 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -47.483 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: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -566.693896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.693896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.693896 (E_RNA) where: Base-Base interactions energy: -406.501 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.001 local terms energy: -160.191913 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -551.059373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.059373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.059373 (E_RNA) where: Base-Base interactions energy: -395.497 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.243 local terms energy: -155.319041 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -45.394 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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -556.173339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173339 (E_RNA) where: Base-Base interactions energy: -398.110 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.003 local terms energy: -158.059657 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -23.803 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -545.178134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.178134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.178134 (E_RNA) where: Base-Base interactions energy: -389.287 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.087 local terms energy: -155.803478 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -442.995950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.995950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.995950 (E_RNA) where: Base-Base interactions energy: -318.813 where: short stacking energy: -114.880 Base-Backbone interact. energy: -1.232 local terms energy: -122.951567 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -28.268 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: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -408.721992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.721992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.721992 (E_RNA) where: Base-Base interactions energy: -290.861 where: short stacking energy: -118.105 Base-Backbone interact. energy: 0.089 local terms energy: -117.949232 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -28.003 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: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -297.674810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.674810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.674810 (E_RNA) where: Base-Base interactions energy: -196.059 where: short stacking energy: -90.164 Base-Backbone interact. energy: -0.360 local terms energy: -101.256514 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -207.117779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.117779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.117779 (E_RNA) where: Base-Base interactions energy: -106.206 where: short stacking energy: -67.579 Base-Backbone interact. energy: -0.297 local terms energy: -100.614886 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -9.687 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: 156 Temperature: 1.350000 Total energy: -124.193570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.193570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.193570 (E_RNA) where: Base-Base interactions energy: -28.701 where: short stacking energy: -21.709 Base-Backbone interact. energy: -0.373 local terms energy: -95.119966 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -561.359316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.359316 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.182 local terms energy: -163.471523 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -560.844017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.844017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.844017 (E_RNA) where: Base-Base interactions energy: -400.800 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.001 local terms energy: -160.043377 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -555.119149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.119149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.119149 (E_RNA) where: Base-Base interactions energy: -393.607 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.004 local terms energy: -161.507535 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -547.596171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.596171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.596171 (E_RNA) where: Base-Base interactions energy: -394.515 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.011 local terms energy: -153.069913 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -534.432711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.432711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.432711 (E_RNA) where: Base-Base interactions energy: -382.447 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.070 local terms energy: -151.915941 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -434.010755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.010755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.010755 (E_RNA) where: Base-Base interactions energy: -305.910 where: short stacking energy: -116.798 Base-Backbone interact. energy: 1.498 local terms energy: -129.599071 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -396.910456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.910456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.910456 (E_RNA) where: Base-Base interactions energy: -275.201 where: short stacking energy: -105.866 Base-Backbone interact. energy: -1.009 local terms energy: -120.699879 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -318.692371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.692371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.692371 (E_RNA) where: Base-Base interactions energy: -207.144 where: short stacking energy: -75.913 Base-Backbone interact. energy: -0.300 local terms energy: -111.649542 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -187.101846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.101846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.101846 (E_RNA) where: Base-Base interactions energy: -96.369 where: short stacking energy: -50.880 Base-Backbone interact. energy: 1.253 local terms energy: -91.986131 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -5.043 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: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -148.160901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.160901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.160901 (E_RNA) where: Base-Base interactions energy: -68.884 where: short stacking energy: -34.473 Base-Backbone interact. energy: 0.224 local terms energy: -79.500557 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: 7.591 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: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -560.617251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.617251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617251 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.633 local terms energy: -161.241692 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -553.502827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.502827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.502827 (E_RNA) where: Base-Base interactions energy: -391.785 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.176 local terms energy: -161.717494 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -544.484243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.484243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.484243 (E_RNA) where: Base-Base interactions energy: -391.426 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.132 local terms energy: -152.926567 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -546.267578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.267578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.267578 (E_RNA) where: Base-Base interactions energy: -391.640 where: short stacking energy: -156.415 Base-Backbone interact. energy: 0.466 local terms energy: -155.093944 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -27.495 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: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -539.565207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.565207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.565207 (E_RNA) where: Base-Base interactions energy: -393.620 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.165 local terms energy: -145.779921 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -439.171142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.171142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.171142 (E_RNA) where: Base-Base interactions energy: -320.018 where: short stacking energy: -124.591 Base-Backbone interact. energy: -2.626 local terms energy: -116.526850 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -28.060 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: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -324.599274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.599274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.599274 (E_RNA) where: Base-Base interactions energy: -211.027 where: short stacking energy: -91.387 Base-Backbone interact. energy: -0.387 local terms energy: -113.935830 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -385.219182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.219182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.219182 (E_RNA) where: Base-Base interactions energy: -260.682 where: short stacking energy: -104.929 Base-Backbone interact. energy: -0.072 local terms energy: -129.330156 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.865 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -180.016303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.016303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.016303 (E_RNA) where: Base-Base interactions energy: -98.402 where: short stacking energy: -49.436 Base-Backbone interact. energy: -0.364 local terms energy: -81.250730 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: 3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -179.518845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.518845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.518845 (E_RNA) where: Base-Base interactions energy: -84.279 where: short stacking energy: -46.207 Base-Backbone interact. energy: -0.590 local terms energy: -96.439622 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -567.511016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.511016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.511016 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.005 local terms energy: -163.741690 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -557.408580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.408580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.408580 (E_RNA) where: Base-Base interactions energy: -401.020 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.001 local terms energy: -156.388365 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -535.478145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.478145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.478145 (E_RNA) where: Base-Base interactions energy: -388.436 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.189 local terms energy: -148.689385 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -544.454446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.454446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454446 (E_RNA) where: Base-Base interactions energy: -394.077 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.011 local terms energy: -151.030499 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -534.350146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.350146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.350146 (E_RNA) where: Base-Base interactions energy: -391.969 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.245 local terms energy: -142.135564 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -430.131950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.131950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.131950 (E_RNA) where: Base-Base interactions energy: -318.185 where: short stacking energy: -115.581 Base-Backbone interact. energy: 2.759 local terms energy: -114.864282 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -353.651048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.651048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.651048 (E_RNA) where: Base-Base interactions energy: -228.742 where: short stacking energy: -95.911 Base-Backbone interact. energy: 0.560 local terms energy: -125.792744 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -379.949315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.949315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.949315 (E_RNA) where: Base-Base interactions energy: -256.083 where: short stacking energy: -104.693 Base-Backbone interact. energy: -2.475 local terms energy: -121.391542 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -205.665975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.665975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.665975 (E_RNA) where: Base-Base interactions energy: -114.642 where: short stacking energy: -74.035 Base-Backbone interact. energy: 0.558 local terms energy: -91.581826 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -181.947920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.947920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.947920 (E_RNA) where: Base-Base interactions energy: -92.719 where: short stacking energy: -46.160 Base-Backbone interact. energy: -0.193 local terms energy: -89.035217 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -6.070 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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -566.908322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.908322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.908322 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.004 local terms energy: -161.815007 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -557.703587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.703587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.703587 (E_RNA) where: Base-Base interactions energy: -402.509 where: short stacking energy: -161.041 Base-Backbone interact. energy: 1.321 local terms energy: -156.516126 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -543.902500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.902500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.902500 (E_RNA) where: Base-Base interactions energy: -392.433 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.607 local terms energy: -151.641652 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -543.328603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.328603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.328603 (E_RNA) where: Base-Base interactions energy: -390.199 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.020 local terms energy: -153.109736 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -538.484542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.484542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.484542 (E_RNA) where: Base-Base interactions energy: -384.821 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.002 local terms energy: -153.661157 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -425.646115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.646115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.646115 (E_RNA) where: Base-Base interactions energy: -302.061 where: short stacking energy: -116.618 Base-Backbone interact. energy: -1.162 local terms energy: -122.422935 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -395.763867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.763867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.763867 (E_RNA) where: Base-Base interactions energy: -278.893 where: short stacking energy: -113.211 Base-Backbone interact. energy: -0.281 local terms energy: -117.428799 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -354.960306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.960306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.960306 (E_RNA) where: Base-Base interactions energy: -236.518 where: short stacking energy: -111.738 Base-Backbone interact. energy: 0.663 local terms energy: -119.104924 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -19.265 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: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -192.129693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.129693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.129693 (E_RNA) where: Base-Base interactions energy: -112.646 where: short stacking energy: -57.490 Base-Backbone interact. energy: -0.200 local terms energy: -79.283890 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -139.915778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.915778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.915778 (E_RNA) where: Base-Base interactions energy: -57.791 where: short stacking energy: -26.716 Base-Backbone interact. energy: -0.872 local terms energy: -81.253486 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -15.621 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: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -563.104506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.104506 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.013 local terms energy: -163.435991 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -50.505 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: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -553.274636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.274636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.274636 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.009 local terms energy: -151.154516 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -551.031663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.031663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.031663 (E_RNA) where: Base-Base interactions energy: -403.780 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.004 local terms energy: -147.247619 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -536.959987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.959987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.959987 (E_RNA) where: Base-Base interactions energy: -396.065 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.001 local terms energy: -140.894086 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -529.777161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.777161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.777161 (E_RNA) where: Base-Base interactions energy: -387.728 where: short stacking energy: -150.059 Base-Backbone interact. energy: -0.631 local terms energy: -141.418706 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -428.680802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.680802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.680802 (E_RNA) where: Base-Base interactions energy: -291.727 where: short stacking energy: -109.730 Base-Backbone interact. energy: -0.128 local terms energy: -136.826344 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -421.699422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.699422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.699422 (E_RNA) where: Base-Base interactions energy: -305.290 where: short stacking energy: -105.221 Base-Backbone interact. energy: 1.341 local terms energy: -117.927663 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -342.226331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.226331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.226331 (E_RNA) where: Base-Base interactions energy: -228.895 where: short stacking energy: -99.106 Base-Backbone interact. energy: -1.317 local terms energy: -112.355263 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -196.143409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.143409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.143409 (E_RNA) where: Base-Base interactions energy: -111.483 where: short stacking energy: -65.349 Base-Backbone interact. energy: -1.277 local terms energy: -83.383372 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -157.216777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.216777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.216777 (E_RNA) where: Base-Base interactions energy: -76.449 where: short stacking energy: -36.699 Base-Backbone interact. energy: 0.639 local terms energy: -81.407213 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -569.889377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.889377 (E_RNA) where: Base-Base interactions energy: -407.283 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.002 local terms energy: -162.805372 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -24.150 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: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -559.896553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.896553 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.010 local terms energy: -165.308910 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -553.801898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.801898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.801898 (E_RNA) where: Base-Base interactions energy: -389.292 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.000 local terms energy: -164.509734 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -555.420369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.420369 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.001 local terms energy: -158.605147 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -539.102619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.102619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.102619 (E_RNA) where: Base-Base interactions energy: -394.627 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.294 local terms energy: -144.181580 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -408.065207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.065207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.065207 (E_RNA) where: Base-Base interactions energy: -286.246 where: short stacking energy: -113.660 Base-Backbone interact. energy: -0.412 local terms energy: -121.407553 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -429.371750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.371750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.371750 (E_RNA) where: Base-Base interactions energy: -308.132 where: short stacking energy: -116.794 Base-Backbone interact. energy: 1.310 local terms energy: -123.298702 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -345.125061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.125061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.125061 (E_RNA) where: Base-Base interactions energy: -235.447 where: short stacking energy: -93.573 Base-Backbone interact. energy: -0.364 local terms energy: -111.817245 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -151.883279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.883279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.883279 (E_RNA) where: Base-Base interactions energy: -63.008 where: short stacking energy: -58.429 Base-Backbone interact. energy: -0.370 local terms energy: -88.505130 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -180.390433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.390433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.390433 (E_RNA) where: Base-Base interactions energy: -88.843 where: short stacking energy: -38.699 Base-Backbone interact. energy: -1.783 local terms energy: -89.764749 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: 1.938 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: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -572.870562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.870562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870562 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.001 local terms energy: -162.320428 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -51.505 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -554.052637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.052637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.052637 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.013 local terms energy: -152.964319 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -549.071764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.071764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.071764 (E_RNA) where: Base-Base interactions energy: -400.056 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.106 local terms energy: -148.909448 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -543.650638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.650638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.650638 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.044 local terms energy: -152.738270 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -523.491913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.491913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.491913 (E_RNA) where: Base-Base interactions energy: -379.695 where: short stacking energy: -151.260 Base-Backbone interact. energy: -0.019 local terms energy: -143.778093 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -417.688282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.688282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.688282 (E_RNA) where: Base-Base interactions energy: -284.161 where: short stacking energy: -127.521 Base-Backbone interact. energy: -1.101 local terms energy: -132.426862 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -34.008 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: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -425.905643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.905643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.905643 (E_RNA) where: Base-Base interactions energy: -306.492 where: short stacking energy: -112.543 Base-Backbone interact. energy: 0.363 local terms energy: -119.783285 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -349.635607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.635607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.635607 (E_RNA) where: Base-Base interactions energy: -231.442 where: short stacking energy: -91.125 Base-Backbone interact. energy: 1.077 local terms energy: -119.601618 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -13.902 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: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -127.959925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.959925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.959925 (E_RNA) where: Base-Base interactions energy: -55.964 where: short stacking energy: -53.140 Base-Backbone interact. energy: 0.440 local terms energy: -73.714821 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -135.434106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.434106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.434106 (E_RNA) where: Base-Base interactions energy: -47.442 where: short stacking energy: -24.205 Base-Backbone interact. energy: -0.156 local terms energy: -87.836365 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -577.110685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.110685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.110685 (E_RNA) where: Base-Base interactions energy: -410.232 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.007 local terms energy: -166.870871 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -51.492 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -555.025836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.025836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.025836 (E_RNA) where: Base-Base interactions energy: -394.043 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.000 local terms energy: -160.982920 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -543.292329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.292329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.292329 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.416 local terms energy: -148.468316 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -548.514600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.514600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.514600 (E_RNA) where: Base-Base interactions energy: -391.780 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.005 local terms energy: -156.729194 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.231 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: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -529.721965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.721965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.721965 (E_RNA) where: Base-Base interactions energy: -383.132 where: short stacking energy: -149.141 Base-Backbone interact. energy: 0.767 local terms energy: -147.357340 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -421.532834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.532834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.532834 (E_RNA) where: Base-Base interactions energy: -294.332 where: short stacking energy: -107.306 Base-Backbone interact. energy: -1.304 local terms energy: -127.002273 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -419.648169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.648169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.648169 (E_RNA) where: Base-Base interactions energy: -289.925 where: short stacking energy: -104.106 Base-Backbone interact. energy: 1.017 local terms energy: -130.819319 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -348.828554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.828554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.828554 (E_RNA) where: Base-Base interactions energy: -234.835 where: short stacking energy: -96.241 Base-Backbone interact. energy: -0.152 local terms energy: -113.841521 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -136.920871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.920871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.920871 (E_RNA) where: Base-Base interactions energy: -55.522 where: short stacking energy: -34.231 Base-Backbone interact. energy: -0.189 local terms energy: -81.209747 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -2.817 tors. eta vs tors. theta energy: -5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -147.233267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.233267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.233267 (E_RNA) where: Base-Base interactions energy: -53.750 where: short stacking energy: -50.914 Base-Backbone interact. energy: -0.279 local terms energy: -93.204531 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -11.503 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -568.816180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.816180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.816180 (E_RNA) where: Base-Base interactions energy: -402.967 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.306 local terms energy: -165.543191 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -21.726 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -547.196771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.196771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.196771 (E_RNA) where: Base-Base interactions energy: -394.667 where: short stacking energy: -152.821 Base-Backbone interact. energy: -0.100 local terms energy: -152.429583 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -550.424798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.424798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.424798 (E_RNA) where: Base-Base interactions energy: -387.557 where: short stacking energy: -155.806 Base-Backbone interact. energy: -1.307 local terms energy: -161.560610 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -544.724648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.724648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.724648 (E_RNA) where: Base-Base interactions energy: -381.538 where: short stacking energy: -147.218 Base-Backbone interact. energy: -0.020 local terms energy: -163.165959 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.297 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: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -535.015959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.015959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.015959 (E_RNA) where: Base-Base interactions energy: -378.543 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.128 local terms energy: -156.344745 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -432.667011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.667011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.667011 (E_RNA) where: Base-Base interactions energy: -308.192 where: short stacking energy: -116.616 Base-Backbone interact. energy: -0.354 local terms energy: -124.825759 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -397.196607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.196607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.196607 (E_RNA) where: Base-Base interactions energy: -277.610 where: short stacking energy: -111.418 Base-Backbone interact. energy: 0.896 local terms energy: -120.482532 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -367.180522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.180522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.180522 (E_RNA) where: Base-Base interactions energy: -249.709 where: short stacking energy: -100.343 Base-Backbone interact. energy: 0.595 local terms energy: -118.275981 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -149.726564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.726564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.726564 (E_RNA) where: Base-Base interactions energy: -61.151 where: short stacking energy: -39.975 Base-Backbone interact. energy: 0.276 local terms energy: -88.850996 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -115.388890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.388890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.388890 (E_RNA) where: Base-Base interactions energy: -35.711 where: short stacking energy: -34.195 Base-Backbone interact. energy: 4.820 local terms energy: -84.826425 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: 5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -566.333458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.333458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.333458 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.386 local terms energy: -172.841371 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -26.517 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: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -562.849472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.849472 (E_RNA) where: Base-Base interactions energy: -397.623 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.007 local terms energy: -165.798133 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -24.462 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: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -544.667884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.667884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.667884 (E_RNA) where: Base-Base interactions energy: -391.139 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.034 local terms energy: -153.495282 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -547.007124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.007124 (E_RNA) where: Base-Base interactions energy: -394.905 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.560 local terms energy: -151.542751 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -528.644343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.644343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.644343 (E_RNA) where: Base-Base interactions energy: -383.859 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.004 local terms energy: -144.781624 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -412.584836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.584836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.584836 (E_RNA) where: Base-Base interactions energy: -289.549 where: short stacking energy: -113.999 Base-Backbone interact. energy: -0.114 local terms energy: -123.480891 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -386.447782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.447782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.447782 (E_RNA) where: Base-Base interactions energy: -272.844 where: short stacking energy: -110.383 Base-Backbone interact. energy: -1.314 local terms energy: -112.829942 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -350.652306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.652306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.652306 (E_RNA) where: Base-Base interactions energy: -238.258 where: short stacking energy: -95.711 Base-Backbone interact. energy: -0.771 local terms energy: -111.623541 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -184.908720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.908720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.908720 (E_RNA) where: Base-Base interactions energy: -92.380 where: short stacking energy: -49.409 Base-Backbone interact. energy: -0.054 local terms energy: -92.475019 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -12.096 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -135.188653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.188653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.188653 (E_RNA) where: Base-Base interactions energy: -52.132 where: short stacking energy: -40.847 Base-Backbone interact. energy: -1.338 local terms energy: -81.719307 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -579.993203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.993203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.993203 (E_RNA) where: Base-Base interactions energy: -415.524 where: short stacking energy: -168.874 Base-Backbone interact. energy: -1.046 local terms energy: -163.423311 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -569.657013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.657013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.657013 (E_RNA) where: Base-Base interactions energy: -406.419 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.001 local terms energy: -164.637579 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -543.478883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.478883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.478883 (E_RNA) where: Base-Base interactions energy: -394.193 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.250 local terms energy: -149.036765 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -50.297 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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -555.423831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.423831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423831 (E_RNA) where: Base-Base interactions energy: -398.617 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.029 local terms energy: -156.777482 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -533.068995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.068995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.068995 (E_RNA) where: Base-Base interactions energy: -394.379 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.010 local terms energy: -138.679695 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -421.271282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.271282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.271282 (E_RNA) where: Base-Base interactions energy: -310.290 where: short stacking energy: -114.470 Base-Backbone interact. energy: 2.184 local terms energy: -114.780715 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -28.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -374.305962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.305962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.305962 (E_RNA) where: Base-Base interactions energy: -254.004 where: short stacking energy: -100.207 Base-Backbone interact. energy: -0.454 local terms energy: -119.847572 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -28.478 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -360.996578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.996578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.996578 (E_RNA) where: Base-Base interactions energy: -241.891 where: short stacking energy: -108.716 Base-Backbone interact. energy: -0.447 local terms energy: -121.267894 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -151.581584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.581584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.581584 (E_RNA) where: Base-Base interactions energy: -63.468 where: short stacking energy: -38.288 Base-Backbone interact. energy: 0.915 local terms energy: -89.027718 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -6.123 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: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -127.618964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.618964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.618964 (E_RNA) where: Base-Base interactions energy: -38.743 where: short stacking energy: -22.519 Base-Backbone interact. energy: -0.340 local terms energy: -88.996664 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: 2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -569.514144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.514144 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.280 local terms energy: -164.116250 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -24.789 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -555.585002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.585002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.585002 (E_RNA) where: Base-Base interactions energy: -400.567 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.001 local terms energy: -155.017167 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -549.648227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.648227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.648227 (E_RNA) where: Base-Base interactions energy: -394.527 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.175 local terms energy: -154.946255 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -19.280 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: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -531.453036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.453036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.453036 (E_RNA) where: Base-Base interactions energy: -384.727 where: short stacking energy: -145.980 Base-Backbone interact. energy: -0.005 local terms energy: -146.721243 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -527.695069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.695069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.695069 (E_RNA) where: Base-Base interactions energy: -386.009 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.005 local terms energy: -141.680453 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -420.800903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.800903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.800903 (E_RNA) where: Base-Base interactions energy: -299.854 where: short stacking energy: -105.672 Base-Backbone interact. energy: 1.349 local terms energy: -123.491493 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -351.778680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.778680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.778680 (E_RNA) where: Base-Base interactions energy: -229.092 where: short stacking energy: -105.473 Base-Backbone interact. energy: -0.362 local terms energy: -122.324549 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -358.165720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.165720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.165720 (E_RNA) where: Base-Base interactions energy: -252.240 where: short stacking energy: -102.799 Base-Backbone interact. energy: 1.362 local terms energy: -108.204478 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -145.511705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.511705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.511705 (E_RNA) where: Base-Base interactions energy: -63.461 where: short stacking energy: -40.534 Base-Backbone interact. energy: -0.991 local terms energy: -81.059831 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -133.120227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.120227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.120227 (E_RNA) where: Base-Base interactions energy: -51.963 where: short stacking energy: -40.286 Base-Backbone interact. energy: -0.182 local terms energy: -81.689074 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: 4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -569.113577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.113577 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.001 local terms energy: -158.954126 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -552.650630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.650630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.650630 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.001 local terms energy: -156.135848 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -24.247 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: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -562.310799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.310799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.310799 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.045 local terms energy: -155.167298 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -51.482 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: 169 Temperature: 1.050000 Total energy: -547.568941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.568941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.568941 (E_RNA) where: Base-Base interactions energy: -396.965 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.000 local terms energy: -150.603118 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -24.121 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: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -523.038682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.038682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.038682 (E_RNA) where: Base-Base interactions energy: -376.937 where: short stacking energy: -147.178 Base-Backbone interact. energy: -0.001 local terms energy: -146.100707 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -19.944 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: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -399.821696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.821696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.821696 (E_RNA) where: Base-Base interactions energy: -294.415 where: short stacking energy: -110.903 Base-Backbone interact. energy: 0.610 local terms energy: -107.667267 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -356.925358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.925358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.925358 (E_RNA) where: Base-Base interactions energy: -233.854 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.192 local terms energy: -123.375289 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -333.040189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.040189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.040189 (E_RNA) where: Base-Base interactions energy: -222.440 where: short stacking energy: -89.057 Base-Backbone interact. energy: 0.740 local terms energy: -111.340162 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -132.970101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.970101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.970101 (E_RNA) where: Base-Base interactions energy: -48.190 where: short stacking energy: -30.826 Base-Backbone interact. energy: -0.487 local terms energy: -84.293173 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: 8.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -159.398055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.398055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.398055 (E_RNA) where: Base-Base interactions energy: -74.703 where: short stacking energy: -38.466 Base-Backbone interact. energy: 0.311 local terms energy: -85.006726 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -14.714 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: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -575.967443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.967443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.967443 (E_RNA) where: Base-Base interactions energy: -416.518 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.281 local terms energy: -159.168691 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -565.427045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.427045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.427045 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.002 local terms energy: -162.317035 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -25.378 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -558.646332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.646332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.646332 (E_RNA) where: Base-Base interactions energy: -404.006 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.049 local terms energy: -154.591526 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -548.848587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.848587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.848587 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.044 local terms energy: -160.415694 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -535.463425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.463425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.463425 (E_RNA) where: Base-Base interactions energy: -386.489 where: short stacking energy: -153.946 Base-Backbone interact. energy: 1.367 local terms energy: -150.341293 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -428.807645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.807645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.807645 (E_RNA) where: Base-Base interactions energy: -311.327 where: short stacking energy: -117.005 Base-Backbone interact. energy: 0.312 local terms energy: -117.792502 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -361.538743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.538743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.538743 (E_RNA) where: Base-Base interactions energy: -239.845 where: short stacking energy: -104.910 Base-Backbone interact. energy: -0.386 local terms energy: -121.307331 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -362.245966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.245966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.245966 (E_RNA) where: Base-Base interactions energy: -240.133 where: short stacking energy: -92.235 Base-Backbone interact. energy: -0.058 local terms energy: -122.054722 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -31.639 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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -133.232622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.232622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.232622 (E_RNA) where: Base-Base interactions energy: -41.961 where: short stacking energy: -32.549 Base-Backbone interact. energy: -0.454 local terms energy: -90.817939 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -129.133343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.133343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.133343 (E_RNA) where: Base-Base interactions energy: -54.331 where: short stacking energy: -32.504 Base-Backbone interact. energy: -0.965 local terms energy: -73.837902 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: 3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -575.766851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.766851 (E_RNA) where: Base-Base interactions energy: -409.258 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.004 local terms energy: -166.951723 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -560.127879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.127879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.127879 (E_RNA) where: Base-Base interactions energy: -398.496 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.122 local terms energy: -161.509659 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -543.371210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.371210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.371210 (E_RNA) where: Base-Base interactions energy: -383.491 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.109 local terms energy: -159.771479 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -537.962128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.962128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.962128 (E_RNA) where: Base-Base interactions energy: -388.995 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.002 local terms energy: -149.016508 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -542.847475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.847475 (E_RNA) where: Base-Base interactions energy: -389.540 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.049 local terms energy: -153.258187 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.219 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: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -437.207490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.207490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.207490 (E_RNA) where: Base-Base interactions energy: -305.620 where: short stacking energy: -111.125 Base-Backbone interact. energy: -0.746 local terms energy: -130.840781 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -346.758277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.758277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.758277 (E_RNA) where: Base-Base interactions energy: -221.213 where: short stacking energy: -86.291 Base-Backbone interact. energy: 0.342 local terms energy: -125.887716 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -20.912 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: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -388.112189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.112189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.112189 (E_RNA) where: Base-Base interactions energy: -262.272 where: short stacking energy: -104.831 Base-Backbone interact. energy: -0.278 local terms energy: -125.561427 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -138.322188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.322188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.322188 (E_RNA) where: Base-Base interactions energy: -50.507 where: short stacking energy: -40.960 Base-Backbone interact. energy: -0.386 local terms energy: -87.428845 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -3.213 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -148.381664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.381664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.381664 (E_RNA) where: Base-Base interactions energy: -74.688 where: short stacking energy: -32.241 Base-Backbone interact. energy: -0.087 local terms energy: -73.606668 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: 7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -571.552653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.552653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552653 (E_RNA) where: Base-Base interactions energy: -406.188 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.172 local terms energy: -165.192397 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -556.641982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.641982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641982 (E_RNA) where: Base-Base interactions energy: -396.590 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.158 local terms energy: -162.270085 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -545.378862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.378862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.378862 (E_RNA) where: Base-Base interactions energy: -400.171 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.124 local terms energy: -145.502293 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.809 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: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -546.335614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.335614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.335614 (E_RNA) where: Base-Base interactions energy: -394.245 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.002 local terms energy: -152.088849 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -535.196383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.196383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.196383 (E_RNA) where: Base-Base interactions energy: -381.694 where: short stacking energy: -149.084 Base-Backbone interact. energy: -0.001 local terms energy: -153.500719 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -424.642785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.642785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.642785 (E_RNA) where: Base-Base interactions energy: -305.558 where: short stacking energy: -115.349 Base-Backbone interact. energy: 1.501 local terms energy: -120.585918 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -29.094 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: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -427.812393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.812393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.812393 (E_RNA) where: Base-Base interactions energy: -300.659 where: short stacking energy: -119.026 Base-Backbone interact. energy: -0.234 local terms energy: -126.919172 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -344.759566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.759566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.759566 (E_RNA) where: Base-Base interactions energy: -240.112 where: short stacking energy: -85.782 Base-Backbone interact. energy: 0.620 local terms energy: -106.214452 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -134.143433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.143433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.143433 (E_RNA) where: Base-Base interactions energy: -47.674 where: short stacking energy: -39.412 Base-Backbone interact. energy: -1.146 local terms energy: -85.684267 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -160.049873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.049873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.049873 (E_RNA) where: Base-Base interactions energy: -80.787 where: short stacking energy: -44.490 Base-Backbone interact. energy: 6.566 local terms energy: -85.829448 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -571.698438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.698438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.698438 (E_RNA) where: Base-Base interactions energy: -405.129 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.007 local terms energy: -166.563195 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -561.447807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.447807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.447807 (E_RNA) where: Base-Base interactions energy: -396.684 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.001 local terms energy: -165.497483 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -21.390 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: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -560.945686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.945686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.945686 (E_RNA) where: Base-Base interactions energy: -394.891 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.003 local terms energy: -166.051589 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -539.562249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.562249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.562249 (E_RNA) where: Base-Base interactions energy: -390.914 where: short stacking energy: -144.024 Base-Backbone interact. energy: -0.158 local terms energy: -148.490647 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -545.572033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.572033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.572033 (E_RNA) where: Base-Base interactions energy: -392.611 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.004 local terms energy: -152.956950 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -445.060494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.060494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.060494 (E_RNA) where: Base-Base interactions energy: -316.815 where: short stacking energy: -122.684 Base-Backbone interact. energy: -0.515 local terms energy: -127.730885 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -38.678 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -419.759745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.759745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.759745 (E_RNA) where: Base-Base interactions energy: -299.877 where: short stacking energy: -123.087 Base-Backbone interact. energy: -0.766 local terms energy: -119.116273 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -30.762 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: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -386.582441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.582441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.582441 (E_RNA) where: Base-Base interactions energy: -254.935 where: short stacking energy: -113.913 Base-Backbone interact. energy: -0.022 local terms energy: -131.626168 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -128.074379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.074379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.074379 (E_RNA) where: Base-Base interactions energy: -39.229 where: short stacking energy: -31.026 Base-Backbone interact. energy: -0.634 local terms energy: -88.210925 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -162.718245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.718245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.718245 (E_RNA) where: Base-Base interactions energy: -79.078 where: short stacking energy: -40.985 Base-Backbone interact. energy: -0.669 local terms energy: -82.971258 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -573.765477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.765477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.765477 (E_RNA) where: Base-Base interactions energy: -409.775 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.270 local terms energy: -165.328160 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -26.219 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: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -559.833990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.833990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.833990 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.336 local terms energy: -155.023125 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -544.972776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.972776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.972776 (E_RNA) where: Base-Base interactions energy: -387.764 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.004 local terms energy: -157.204988 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.058 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -549.118176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.118176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.118176 (E_RNA) where: Base-Base interactions energy: -387.607 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.003 local terms energy: -161.508132 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.601 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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -530.413002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.413002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.413002 (E_RNA) where: Base-Base interactions energy: -383.957 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.240 local terms energy: -146.215439 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -446.592787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.592787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.592787 (E_RNA) where: Base-Base interactions energy: -312.401 where: short stacking energy: -119.062 Base-Backbone interact. energy: -0.295 local terms energy: -133.897309 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -34.774 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: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -409.403310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.403310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.403310 (E_RNA) where: Base-Base interactions energy: -277.378 where: short stacking energy: -130.452 Base-Backbone interact. energy: -0.297 local terms energy: -132.490009 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -422.793282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.793282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.793282 (E_RNA) where: Base-Base interactions energy: -304.885 where: short stacking energy: -115.692 Base-Backbone interact. energy: -0.393 local terms energy: -118.588744 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -130.866102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.866102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.866102 (E_RNA) where: Base-Base interactions energy: -42.813 where: short stacking energy: -39.549 Base-Backbone interact. energy: 1.192 local terms energy: -90.746897 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: 1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -139.669386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.669386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.669386 (E_RNA) where: Base-Base interactions energy: -51.257 where: short stacking energy: -40.791 Base-Backbone interact. energy: 0.233 local terms energy: -88.645048 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -564.563684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.563684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.563684 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.291 local terms energy: -163.178740 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -566.207490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.207490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.207490 (E_RNA) where: Base-Base interactions energy: -404.181 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.041 local terms energy: -161.985443 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -547.347092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.347092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.347092 (E_RNA) where: Base-Base interactions energy: -388.819 where: short stacking energy: -154.840 Base-Backbone interact. energy: 0.109 local terms energy: -158.636471 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -539.291726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.291726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.291726 (E_RNA) where: Base-Base interactions energy: -389.503 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.001 local terms energy: -149.788081 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -536.367797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.367797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.367797 (E_RNA) where: Base-Base interactions energy: -385.146 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.051 local terms energy: -151.169995 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -431.637453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.637453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.637453 (E_RNA) where: Base-Base interactions energy: -298.625 where: short stacking energy: -109.052 Base-Backbone interact. energy: -0.142 local terms energy: -132.870311 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -32.929 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -394.966426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.966426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.966426 (E_RNA) where: Base-Base interactions energy: -264.901 where: short stacking energy: -101.000 Base-Backbone interact. energy: -0.850 local terms energy: -130.177077 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -431.404671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.404671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.404671 (E_RNA) where: Base-Base interactions energy: -309.882 where: short stacking energy: -120.838 Base-Backbone interact. energy: 2.989 local terms energy: -127.739869 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -147.512338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.512338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.512338 (E_RNA) where: Base-Base interactions energy: -54.065 where: short stacking energy: -50.247 Base-Backbone interact. energy: 0.601 local terms energy: -96.315639 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -134.695097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.695097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.695097 (E_RNA) where: Base-Base interactions energy: -40.013 where: short stacking energy: -31.881 Base-Backbone interact. energy: 0.638 local terms energy: -95.320521 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -571.561435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.561435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.561435 (E_RNA) where: Base-Base interactions energy: -410.480 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.001 local terms energy: -161.080633 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -565.024901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.024901 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.001 local terms energy: -163.652453 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -25.845 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: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -550.705585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.705585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.705585 (E_RNA) where: Base-Base interactions energy: -396.229 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.001 local terms energy: -154.475119 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -21.338 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: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -533.490500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.490500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.490500 (E_RNA) where: Base-Base interactions energy: -384.962 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.001 local terms energy: -148.527894 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -19.017 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: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -540.751997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.751997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.751997 (E_RNA) where: Base-Base interactions energy: -391.768 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.047 local terms energy: -148.937149 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -438.659138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.659138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.659138 (E_RNA) where: Base-Base interactions energy: -306.491 where: short stacking energy: -124.786 Base-Backbone interact. energy: -0.502 local terms energy: -131.665778 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -435.345285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.345285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.345285 (E_RNA) where: Base-Base interactions energy: -324.567 where: short stacking energy: -116.218 Base-Backbone interact. energy: -0.680 local terms energy: -110.098172 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -390.529703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.529703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.529703 (E_RNA) where: Base-Base interactions energy: -268.104 where: short stacking energy: -115.610 Base-Backbone interact. energy: 0.142 local terms energy: -122.567273 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -135.806399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.806399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.806399 (E_RNA) where: Base-Base interactions energy: -55.675 where: short stacking energy: -38.363 Base-Backbone interact. energy: -0.075 local terms energy: -80.056547 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: 2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -127.556958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.556958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.556958 (E_RNA) where: Base-Base interactions energy: -52.174 where: short stacking energy: -41.975 Base-Backbone interact. energy: -0.923 local terms energy: -74.460679 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -566.807448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.807448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.807448 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.062 local terms energy: -164.958773 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -24.467 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -565.561029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.561029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.561029 (E_RNA) where: Base-Base interactions energy: -410.635 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.123 local terms energy: -154.802878 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -26.190 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: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -557.208481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.208481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208481 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.005 local terms energy: -158.466246 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -23.619 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: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -557.801477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.801477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.801477 (E_RNA) where: Base-Base interactions energy: -402.168 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.221 local terms energy: -155.412128 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -529.972784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.972784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.972784 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.001 local terms energy: -133.432626 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -432.767699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.767699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.767699 (E_RNA) where: Base-Base interactions energy: -306.278 where: short stacking energy: -112.413 Base-Backbone interact. energy: -0.441 local terms energy: -126.048603 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -31.546 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -424.504827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.504827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.504827 (E_RNA) where: Base-Base interactions energy: -289.985 where: short stacking energy: -111.004 Base-Backbone interact. energy: -0.643 local terms energy: -133.876955 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -379.211572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.211572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.211572 (E_RNA) where: Base-Base interactions energy: -257.181 where: short stacking energy: -102.078 Base-Backbone interact. energy: -0.189 local terms energy: -121.841720 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -144.693241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.693241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.693241 (E_RNA) where: Base-Base interactions energy: -67.065 where: short stacking energy: -36.729 Base-Backbone interact. energy: -0.897 local terms energy: -76.731413 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: 7.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -149.831081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.831081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.831081 (E_RNA) where: Base-Base interactions energy: -63.067 where: short stacking energy: -46.645 Base-Backbone interact. energy: 2.546 local terms energy: -89.310686 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -575.603661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.603661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.603661 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.043 local terms energy: -165.325184 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -567.670116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.670116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.670116 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.000 local terms energy: -163.226803 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.385 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: 178 Temperature: 1.000000 Total energy: -556.794874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.794874 (E_RNA) where: Base-Base interactions energy: -405.653 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.003 local terms energy: -154.251531 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -558.767718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.767718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767718 (E_RNA) where: Base-Base interactions energy: -398.737 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.001 local terms energy: -160.129295 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -26.101 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: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -532.962241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.962241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.962241 (E_RNA) where: Base-Base interactions energy: -382.995 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.622 local terms energy: -149.344459 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -443.479171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.479171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.479171 (E_RNA) where: Base-Base interactions energy: -328.516 where: short stacking energy: -110.714 Base-Backbone interact. energy: 0.445 local terms energy: -116.224255 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -441.874570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.874570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.874570 (E_RNA) where: Base-Base interactions energy: -299.499 where: short stacking energy: -117.705 Base-Backbone interact. energy: 0.076 local terms energy: -142.451396 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -382.668632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.668632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.668632 (E_RNA) where: Base-Base interactions energy: -262.427 where: short stacking energy: -115.431 Base-Backbone interact. energy: -0.066 local terms energy: -120.176119 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -138.231102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.231102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.231102 (E_RNA) where: Base-Base interactions energy: -51.411 where: short stacking energy: -40.092 Base-Backbone interact. energy: -0.686 local terms energy: -86.134055 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: 0.444 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: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -125.511316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.511316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.511316 (E_RNA) where: Base-Base interactions energy: -40.861 where: short stacking energy: -34.510 Base-Backbone interact. energy: -1.711 local terms energy: -82.939681 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -3.405 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: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -567.636403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.636403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636403 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.164 local terms energy: -164.237419 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -565.825803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.825803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.825803 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.043 local terms energy: -155.393208 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -550.686053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.686053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.686053 (E_RNA) where: Base-Base interactions energy: -395.615 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.002 local terms energy: -155.180006 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -537.354531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.354531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.354531 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.002 local terms energy: -150.172844 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -533.899910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.899910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.899910 (E_RNA) where: Base-Base interactions energy: -382.281 where: short stacking energy: -147.317 Base-Backbone interact. energy: -0.001 local terms energy: -151.618145 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -496.237924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.237924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.237924 (E_RNA) where: Base-Base interactions energy: -351.049 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.002 local terms energy: -145.187480 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -407.954707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.954707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.954707 (E_RNA) where: Base-Base interactions energy: -284.359 where: short stacking energy: -102.834 Base-Backbone interact. energy: 0.571 local terms energy: -124.166844 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -378.405724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.405724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.405724 (E_RNA) where: Base-Base interactions energy: -237.305 where: short stacking energy: -106.032 Base-Backbone interact. energy: -0.229 local terms energy: -140.871739 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -161.551337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.551337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.551337 (E_RNA) where: Base-Base interactions energy: -68.002 where: short stacking energy: -53.271 Base-Backbone interact. energy: -0.448 local terms energy: -93.100508 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -128.962900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.962900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.962900 (E_RNA) where: Base-Base interactions energy: -49.921 where: short stacking energy: -37.637 Base-Backbone interact. energy: 0.271 local terms energy: -79.312935 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -571.875761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.875761 (E_RNA) where: Base-Base interactions energy: -409.633 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.000 local terms energy: -162.242273 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.611 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: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -558.389933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.389933 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.001 local terms energy: -160.473351 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -547.513096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.513096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.513096 (E_RNA) where: Base-Base interactions energy: -391.037 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.158 local terms energy: -156.317732 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -22.586 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: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -552.371886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.371886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.371886 (E_RNA) where: Base-Base interactions energy: -401.024 where: short stacking energy: -149.383 Base-Backbone interact. energy: 1.507 local terms energy: -153.411853 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -528.500802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.500802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.500802 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.082 local terms energy: -155.238179 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -42.190 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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -535.856484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.856484 (E_RNA) where: Base-Base interactions energy: -388.218 where: short stacking energy: -146.966 Base-Backbone interact. energy: -0.001 local terms energy: -147.637496 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -413.707863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.707863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.707863 (E_RNA) where: Base-Base interactions energy: -287.931 where: short stacking energy: -113.601 Base-Backbone interact. energy: -0.500 local terms energy: -125.275939 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -31.726 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: 180 Temperature: 1.250000 Total energy: -389.867966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.867966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.867966 (E_RNA) where: Base-Base interactions energy: -262.212 where: short stacking energy: -100.921 Base-Backbone interact. energy: -0.755 local terms energy: -127.157923 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -132.858952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.858952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.858952 (E_RNA) where: Base-Base interactions energy: -53.073 where: short stacking energy: -31.722 Base-Backbone interact. energy: -1.007 local terms energy: -78.779522 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: 3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -131.206097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.206097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.206097 (E_RNA) where: Base-Base interactions energy: -47.756 where: short stacking energy: -42.480 Base-Backbone interact. energy: -0.362 local terms energy: -83.088346 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -568.304552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.304552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.304552 (E_RNA) where: Base-Base interactions energy: -402.840 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.000 local terms energy: -165.463675 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -567.197450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.197450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197450 (E_RNA) where: Base-Base interactions energy: -404.125 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.002 local terms energy: -163.070142 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -549.545268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.545268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.545268 (E_RNA) where: Base-Base interactions energy: -392.110 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.059 local terms energy: -157.376560 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -540.236722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.236722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.236722 (E_RNA) where: Base-Base interactions energy: -390.189 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.171 local terms energy: -149.876942 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -545.495926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.495926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.495926 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.001 local terms energy: -148.097653 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -23.325 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: 3.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -521.757493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.757493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.757493 (E_RNA) where: Base-Base interactions energy: -381.723 where: short stacking energy: -142.364 Base-Backbone interact. energy: -0.026 local terms energy: -140.008988 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -418.155270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.155270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.155270 (E_RNA) where: Base-Base interactions energy: -296.023 where: short stacking energy: -115.886 Base-Backbone interact. energy: -0.112 local terms energy: -122.020223 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -419.836677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.836677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.836677 (E_RNA) where: Base-Base interactions energy: -301.706 where: short stacking energy: -112.912 Base-Backbone interact. energy: 3.481 local terms energy: -122.736436 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -139.335519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.335519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.335519 (E_RNA) where: Base-Base interactions energy: -49.485 where: short stacking energy: -38.636 Base-Backbone interact. energy: 0.048 local terms energy: -90.184956 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: 3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -157.236920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.236920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.236920 (E_RNA) where: Base-Base interactions energy: -60.997 where: short stacking energy: -27.192 Base-Backbone interact. energy: -0.507 local terms energy: -95.802452 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: 4.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -571.872643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.872643 (E_RNA) where: Base-Base interactions energy: -404.681 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.004 local terms energy: -167.187639 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -552.861091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.861091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.861091 (E_RNA) where: Base-Base interactions energy: -392.584 where: short stacking energy: -150.119 Base-Backbone interact. energy: -0.005 local terms energy: -160.272628 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -545.556982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.556982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.556982 (E_RNA) where: Base-Base interactions energy: -393.713 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.065 local terms energy: -151.778637 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -546.993368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.993368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.993368 (E_RNA) where: Base-Base interactions energy: -390.247 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.149 local terms energy: -156.597702 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.913 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: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -538.281047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.281047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.281047 (E_RNA) where: Base-Base interactions energy: -381.350 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.006 local terms energy: -156.924601 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -25.800 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -533.061151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.061151 (E_RNA) where: Base-Base interactions energy: -371.877 where: short stacking energy: -144.079 Base-Backbone interact. energy: -0.015 local terms energy: -161.168813 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -441.863907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.863907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.863907 (E_RNA) where: Base-Base interactions energy: -320.637 where: short stacking energy: -119.295 Base-Backbone interact. energy: -1.129 local terms energy: -120.559594 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -423.843338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.843338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.843338 (E_RNA) where: Base-Base interactions energy: -295.120 where: short stacking energy: -123.118 Base-Backbone interact. energy: -0.240 local terms energy: -128.483829 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -34.219 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -157.780603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.780603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.780603 (E_RNA) where: Base-Base interactions energy: -70.819 where: short stacking energy: -39.959 Base-Backbone interact. energy: -0.193 local terms energy: -86.769170 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: 0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -124.817348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.817348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.817348 (E_RNA) where: Base-Base interactions energy: -39.002 where: short stacking energy: -39.002 Base-Backbone interact. energy: 1.751 local terms energy: -87.566906 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -10.797 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -569.910498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.910498 (E_RNA) where: Base-Base interactions energy: -408.019 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.000 local terms energy: -161.891039 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -565.023590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.023590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.023590 (E_RNA) where: Base-Base interactions energy: -404.802 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.007 local terms energy: -160.214674 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -540.678661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.678661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.678661 (E_RNA) where: Base-Base interactions energy: -386.041 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.329 local terms energy: -154.308177 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -547.624903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.624903 (E_RNA) where: Base-Base interactions energy: -401.680 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.003 local terms energy: -145.941798 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -537.941121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.941121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.941121 (E_RNA) where: Base-Base interactions energy: -379.321 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.006 local terms energy: -158.614136 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -528.862577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.862577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.862577 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -143.830 Base-Backbone interact. energy: -0.379 local terms energy: -153.121888 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -457.328609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.328609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.328609 (E_RNA) where: Base-Base interactions energy: -329.341 where: short stacking energy: -118.783 Base-Backbone interact. energy: -0.120 local terms energy: -127.867750 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -32.010 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -423.219595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.219595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.219595 (E_RNA) where: Base-Base interactions energy: -292.452 where: short stacking energy: -113.509 Base-Backbone interact. energy: 0.350 local terms energy: -131.117523 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -173.409004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.409004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.409004 (E_RNA) where: Base-Base interactions energy: -72.405 where: short stacking energy: -50.445 Base-Backbone interact. energy: -1.911 local terms energy: -99.092480 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -127.558122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.558122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.558122 (E_RNA) where: Base-Base interactions energy: -41.833 where: short stacking energy: -27.189 Base-Backbone interact. energy: -1.634 local terms energy: -84.091079 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -6.498 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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -567.993043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.993043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.993043 (E_RNA) where: Base-Base interactions energy: -402.499 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.296 local terms energy: -165.197967 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -560.581133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.581133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.581133 (E_RNA) where: Base-Base interactions energy: -404.594 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.003 local terms energy: -155.984568 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -549.946207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.946207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.946207 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.167 local terms energy: -155.827403 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -48.569 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: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -543.801593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.801593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.801593 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.002 local terms energy: -152.694112 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -529.911475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.911475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.911475 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.546 local terms energy: -140.704111 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.993 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: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -529.746389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.746389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.746389 (E_RNA) where: Base-Base interactions energy: -374.962 where: short stacking energy: -145.244 Base-Backbone interact. energy: -0.405 local terms energy: -154.417333 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.931 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: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -456.470894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.470894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.470894 (E_RNA) where: Base-Base interactions energy: -325.841 where: short stacking energy: -120.171 Base-Backbone interact. energy: -0.660 local terms energy: -130.716341 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -18.578 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: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -408.062705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.062705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.062705 (E_RNA) where: Base-Base interactions energy: -277.862 where: short stacking energy: -100.558 Base-Backbone interact. energy: -0.748 local terms energy: -129.453152 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -141.566962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.566962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.566962 (E_RNA) where: Base-Base interactions energy: -55.883 where: short stacking energy: -38.273 Base-Backbone interact. energy: -0.917 local terms energy: -84.766745 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: 2.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -124.842896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.842896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.842896 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -34.037 Base-Backbone interact. energy: -0.779 local terms energy: -84.149840 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -565.965718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.965718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.965718 (E_RNA) where: Base-Base interactions energy: -406.901 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.003 local terms energy: -159.062171 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -561.296826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.296826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.296826 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.217 local terms energy: -162.866305 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.834 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: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -551.494311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.494311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.494311 (E_RNA) where: Base-Base interactions energy: -398.291 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.166 local terms energy: -153.037808 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -548.152595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.152595 (E_RNA) where: Base-Base interactions energy: -401.502 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.003 local terms energy: -146.647417 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -541.428063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.428063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.428063 (E_RNA) where: Base-Base interactions energy: -389.329 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.012 local terms energy: -152.086793 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -528.577646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.577646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.577646 (E_RNA) where: Base-Base interactions energy: -383.386 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.285 local terms energy: -148.620040 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -452.344813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.344813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.344813 (E_RNA) where: Base-Base interactions energy: -328.634 where: short stacking energy: -120.179 Base-Backbone interact. energy: -1.845 local terms energy: -121.865499 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -422.380711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.380711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.380711 (E_RNA) where: Base-Base interactions energy: -296.298 where: short stacking energy: -121.803 Base-Backbone interact. energy: -0.175 local terms energy: -125.907656 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -37.578 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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -132.951847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.951847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.951847 (E_RNA) where: Base-Base interactions energy: -43.762 where: short stacking energy: -43.762 Base-Backbone interact. energy: 0.974 local terms energy: -90.164074 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -147.316020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.316020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.316020 (E_RNA) where: Base-Base interactions energy: -69.256 where: short stacking energy: -52.155 Base-Backbone interact. energy: 3.294 local terms energy: -81.353635 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -558.579146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.579146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.579146 (E_RNA) where: Base-Base interactions energy: -402.505 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.142 local terms energy: -155.931383 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.192 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -562.141044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.141044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.141044 (E_RNA) where: Base-Base interactions energy: -402.895 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.239 local terms energy: -159.006659 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -544.768486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.768486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.768486 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.220 local terms energy: -155.849250 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -27.109 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -534.620857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.620857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.620857 (E_RNA) where: Base-Base interactions energy: -385.629 where: short stacking energy: -147.533 Base-Backbone interact. energy: -0.040 local terms energy: -148.952271 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -537.001532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.001532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.001532 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -156.020 Base-Backbone interact. energy: -0.052 local terms energy: -145.391672 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -522.178369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.178369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.178369 (E_RNA) where: Base-Base interactions energy: -378.281 where: short stacking energy: -145.612 Base-Backbone interact. energy: -0.005 local terms energy: -143.892494 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -47.597 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: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -466.227676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.227676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.227676 (E_RNA) where: Base-Base interactions energy: -328.897 where: short stacking energy: -123.093 Base-Backbone interact. energy: -0.757 local terms energy: -136.574415 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -39.192 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: 186 Temperature: 1.250000 Total energy: -421.553265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.553265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.553265 (E_RNA) where: Base-Base interactions energy: -297.200 where: short stacking energy: -121.466 Base-Backbone interact. energy: -0.092 local terms energy: -124.260948 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -144.213871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.213871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.213871 (E_RNA) where: Base-Base interactions energy: -47.418 where: short stacking energy: -47.418 Base-Backbone interact. energy: -0.316 local terms energy: -96.843945 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -141.825022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.825022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.825022 (E_RNA) where: Base-Base interactions energy: -66.169 where: short stacking energy: -37.398 Base-Backbone interact. energy: 1.457 local terms energy: -77.113184 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: 6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -563.273569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.273569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.273569 (E_RNA) where: Base-Base interactions energy: -400.851 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.026 local terms energy: -162.395741 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -571.696183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.696183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.696183 (E_RNA) where: Base-Base interactions energy: -402.039 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.004 local terms energy: -169.653432 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -552.646903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.646903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.646903 (E_RNA) where: Base-Base interactions energy: -394.713 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.002 local terms energy: -157.931552 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.616 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: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -556.225738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.225738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.225738 (E_RNA) where: Base-Base interactions energy: -398.345 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.022 local terms energy: -157.858360 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -523.718966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.718966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.718966 (E_RNA) where: Base-Base interactions energy: -380.592 where: short stacking energy: -148.698 Base-Backbone interact. energy: 0.101 local terms energy: -143.228523 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -518.649777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.649777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.649777 (E_RNA) where: Base-Base interactions energy: -380.606 where: short stacking energy: -142.762 Base-Backbone interact. energy: -0.002 local terms energy: -138.041998 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -449.837971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.837971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.837971 (E_RNA) where: Base-Base interactions energy: -319.747 where: short stacking energy: -127.468 Base-Backbone interact. energy: 0.478 local terms energy: -130.569086 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -36.374 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: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -410.977870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.977870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.977870 (E_RNA) where: Base-Base interactions energy: -285.653 where: short stacking energy: -110.711 Base-Backbone interact. energy: -0.284 local terms energy: -125.040712 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -137.049825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.049825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.049825 (E_RNA) where: Base-Base interactions energy: -52.379 where: short stacking energy: -28.812 Base-Backbone interact. energy: -0.608 local terms energy: -84.062255 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: 2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -127.505406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.505406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.505406 (E_RNA) where: Base-Base interactions energy: -51.276 where: short stacking energy: -39.146 Base-Backbone interact. energy: -0.774 local terms energy: -75.455601 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: 0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -573.352113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.352113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.352113 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.042 local terms energy: -167.594571 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -557.412508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.412508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.412508 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.247 local terms energy: -162.744301 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -561.916099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.916099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.916099 (E_RNA) where: Base-Base interactions energy: -407.583 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.001 local terms energy: -154.332242 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -544.195504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.195504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.195504 (E_RNA) where: Base-Base interactions energy: -403.299 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.009 local terms energy: -140.888126 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.806 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -533.848703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.848703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.848703 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.306 local terms energy: -150.411854 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -511.573706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.573706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.573706 (E_RNA) where: Base-Base interactions energy: -373.254 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.005 local terms energy: -138.314645 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -421.269943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.269943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.269943 (E_RNA) where: Base-Base interactions energy: -297.846 where: short stacking energy: -128.827 Base-Backbone interact. energy: -0.701 local terms energy: -122.722971 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -35.060 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: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -432.548070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.548070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.548070 (E_RNA) where: Base-Base interactions energy: -315.877 where: short stacking energy: -117.178 Base-Backbone interact. energy: 2.082 local terms energy: -118.753002 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -30.893 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: 188 Temperature: 1.300000 Total energy: -148.467610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.467610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.467610 (E_RNA) where: Base-Base interactions energy: -49.496 where: short stacking energy: -40.995 Base-Backbone interact. energy: -0.839 local terms energy: -98.132305 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -127.609906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.609906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.609906 (E_RNA) where: Base-Base interactions energy: -43.172 where: short stacking energy: -27.719 Base-Backbone interact. energy: -0.180 local terms energy: -84.258596 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: 6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -565.565623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.565623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.565623 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.351 local terms energy: -163.614374 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -561.165812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.165812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.165812 (E_RNA) where: Base-Base interactions energy: -404.929 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.001 local terms energy: -156.235927 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -533.500530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.500530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.500530 (E_RNA) where: Base-Base interactions energy: -380.834 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.006 local terms energy: -152.661012 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -531.794658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.794658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794658 (E_RNA) where: Base-Base interactions energy: -387.401 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.008 local terms energy: -144.385102 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -526.260538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.260538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260538 (E_RNA) where: Base-Base interactions energy: -376.832 where: short stacking energy: -148.567 Base-Backbone interact. energy: -0.582 local terms energy: -148.846614 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -526.075620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.075620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.075620 (E_RNA) where: Base-Base interactions energy: -376.715 where: short stacking energy: -147.503 Base-Backbone interact. energy: -0.591 local terms energy: -148.769995 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -19.457 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: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -406.541527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.541527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.541527 (E_RNA) where: Base-Base interactions energy: -284.351 where: short stacking energy: -106.679 Base-Backbone interact. energy: -0.412 local terms energy: -121.778028 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -449.492434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.492434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.492434 (E_RNA) where: Base-Base interactions energy: -335.509 where: short stacking energy: -123.471 Base-Backbone interact. energy: 1.746 local terms energy: -115.729425 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -132.410473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.410473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.410473 (E_RNA) where: Base-Base interactions energy: -56.750 where: short stacking energy: -56.499 Base-Backbone interact. energy: 0.273 local terms energy: -77.154110 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -152.658522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.658522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.658522 (E_RNA) where: Base-Base interactions energy: -77.672 where: short stacking energy: -34.949 Base-Backbone interact. energy: -2.602 local terms energy: -74.165277 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: 0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -576.004078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.004078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004078 (E_RNA) where: Base-Base interactions energy: -407.012 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.042 local terms energy: -168.950184 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -563.988231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.988231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.988231 (E_RNA) where: Base-Base interactions energy: -400.247 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.370 local terms energy: -163.371906 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -543.978585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.978585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.978585 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.167 local terms energy: -151.097692 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -539.266678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.266678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.266678 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.025 local terms energy: -155.234452 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -544.136878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.136878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.136878 (E_RNA) where: Base-Base interactions energy: -386.378 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.001 local terms energy: -157.758183 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -528.029153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.029153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.029153 (E_RNA) where: Base-Base interactions energy: -381.641 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.161 local terms energy: -146.227283 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.343 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: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -466.164650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.164650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.164650 (E_RNA) where: Base-Base interactions energy: -331.018 where: short stacking energy: -124.559 Base-Backbone interact. energy: -1.538 local terms energy: -133.608371 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -31.752 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -377.026521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.026521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.026521 (E_RNA) where: Base-Base interactions energy: -250.422 where: short stacking energy: -104.612 Base-Backbone interact. energy: -0.179 local terms energy: -126.426237 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -147.826766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.826766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.826766 (E_RNA) where: Base-Base interactions energy: -65.432 where: short stacking energy: -27.745 Base-Backbone interact. energy: -1.692 local terms energy: -80.702560 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: 0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -137.811158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.811158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.811158 (E_RNA) where: Base-Base interactions energy: -56.767 where: short stacking energy: -31.472 Base-Backbone interact. energy: 0.352 local terms energy: -82.210337 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -570.060988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.060988 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.242 local terms energy: -163.291330 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -558.598232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.598232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.598232 (E_RNA) where: Base-Base interactions energy: -397.441 where: short stacking energy: -163.822 Base-Backbone interact. energy: 0.125 local terms energy: -161.281641 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -51.951 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: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -544.094105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.094105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.094105 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.042 local terms energy: -153.834159 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -534.286046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.286046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.286046 (E_RNA) where: Base-Base interactions energy: -377.357 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.309 local terms energy: -156.620697 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -525.618761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.618761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.618761 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.061 local terms energy: -144.601000 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -43.217 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: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -532.115672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.115672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.115672 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -147.612 Base-Backbone interact. energy: -0.021 local terms energy: -145.084568 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -443.044778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.044778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.044778 (E_RNA) where: Base-Base interactions energy: -324.905 where: short stacking energy: -128.669 Base-Backbone interact. energy: -1.371 local terms energy: -116.768541 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -352.668886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.668886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.668886 (E_RNA) where: Base-Base interactions energy: -234.504 where: short stacking energy: -103.575 Base-Backbone interact. energy: -0.207 local terms energy: -118.987639 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -131.438579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.438579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.438579 (E_RNA) where: Base-Base interactions energy: -54.433 where: short stacking energy: -40.510 Base-Backbone interact. energy: 1.044 local terms energy: -78.049522 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: 3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -132.077724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.077724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.077724 (E_RNA) where: Base-Base interactions energy: -57.027 where: short stacking energy: -42.994 Base-Backbone interact. energy: -0.758 local terms energy: -74.790039 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -4.078 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -563.844720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.844720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844720 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.003 local terms energy: -153.002839 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -567.409725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.409725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.409725 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.003 local terms energy: -159.792884 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -52.573 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: 192 Temperature: 1.000000 Total energy: -550.401376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.401376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.401376 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.106 local terms energy: -153.982695 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -542.740469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.740469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.740469 (E_RNA) where: Base-Base interactions energy: -385.573 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.002 local terms energy: -157.165213 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -525.727487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.727487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.727487 (E_RNA) where: Base-Base interactions energy: -384.976 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.133 local terms energy: -140.618203 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.071 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: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -510.148916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.148916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.148916 (E_RNA) where: Base-Base interactions energy: -369.276 where: short stacking energy: -138.719 Base-Backbone interact. energy: -0.251 local terms energy: -140.621633 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -375.673126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.673126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.673126 (E_RNA) where: Base-Base interactions energy: -255.716 where: short stacking energy: -99.522 Base-Backbone interact. energy: 0.769 local terms energy: -120.727026 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -454.041675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.041675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.041675 (E_RNA) where: Base-Base interactions energy: -325.501 where: short stacking energy: -114.180 Base-Backbone interact. energy: 0.244 local terms energy: -129.040101 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -142.810370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.810370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.810370 (E_RNA) where: Base-Base interactions energy: -38.749 where: short stacking energy: -31.493 Base-Backbone interact. energy: -0.466 local terms energy: -103.595754 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -144.761170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.761170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.761170 (E_RNA) where: Base-Base interactions energy: -49.881 where: short stacking energy: -41.286 Base-Backbone interact. energy: -1.363 local terms energy: -93.517243 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -570.463554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.463554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463554 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.123 local terms energy: -168.695007 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -551.786704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.786704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.786704 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.001 local terms energy: -159.199555 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -554.462067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.462067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.462067 (E_RNA) where: Base-Base interactions energy: -390.239 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.043 local terms energy: -164.180522 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.325 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: 193 Temperature: 1.050000 Total energy: -542.578554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.578554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.578554 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.031 local terms energy: -144.965986 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -538.000235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.000235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.000235 (E_RNA) where: Base-Base interactions energy: -387.332 where: short stacking energy: -150.580 Base-Backbone interact. energy: -0.008 local terms energy: -150.660280 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -506.033311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.033311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.033311 (E_RNA) where: Base-Base interactions energy: -366.732 where: short stacking energy: -141.613 Base-Backbone interact. energy: -0.074 local terms energy: -139.227635 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -351.862730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.862730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.862730 (E_RNA) where: Base-Base interactions energy: -231.689 where: short stacking energy: -92.624 Base-Backbone interact. energy: -0.221 local terms energy: -120.627087 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -459.793315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.793315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.793315 (E_RNA) where: Base-Base interactions energy: -341.240 where: short stacking energy: -130.965 Base-Backbone interact. energy: -0.300 local terms energy: -118.253337 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -129.789927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.789927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.789927 (E_RNA) where: Base-Base interactions energy: -42.268 where: short stacking energy: -27.675 Base-Backbone interact. energy: -0.715 local terms energy: -86.806539 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: 2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -120.213763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.213763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.213763 (E_RNA) where: Base-Base interactions energy: -55.216 where: short stacking energy: -38.776 Base-Backbone interact. energy: 0.239 local terms energy: -65.236636 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: 8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -569.593292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.593292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.593292 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.575 local terms energy: -171.364745 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -552.313462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.313462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.313462 (E_RNA) where: Base-Base interactions energy: -396.961 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.016 local terms energy: -155.713859 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -558.067140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.067140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.067140 (E_RNA) where: Base-Base interactions energy: -396.613 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.015 local terms energy: -161.439913 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -24.164 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: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -546.572213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.572213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.572213 (E_RNA) where: Base-Base interactions energy: -390.394 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.002 local terms energy: -156.176553 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.741 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -533.098798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.098798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.098798 (E_RNA) where: Base-Base interactions energy: -385.071 where: short stacking energy: -146.113 Base-Backbone interact. energy: -0.049 local terms energy: -147.979173 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -528.092469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.092469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.092469 (E_RNA) where: Base-Base interactions energy: -381.634 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.011 local terms energy: -146.446907 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -18.085 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: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -443.990677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.990677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.990677 (E_RNA) where: Base-Base interactions energy: -316.341 where: short stacking energy: -118.952 Base-Backbone interact. energy: -0.794 local terms energy: -127.156498 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -333.946890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.946890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.946890 (E_RNA) where: Base-Base interactions energy: -216.222 where: short stacking energy: -91.194 Base-Backbone interact. energy: -0.389 local terms energy: -117.336193 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -18.401 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -125.412895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.412895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.412895 (E_RNA) where: Base-Base interactions energy: -57.039 where: short stacking energy: -36.000 Base-Backbone interact. energy: 0.473 local terms energy: -68.847084 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -3.312 tors. eta vs tors. theta energy: 4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -122.986024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.986024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.986024 (E_RNA) where: Base-Base interactions energy: -42.786 where: short stacking energy: -30.194 Base-Backbone interact. energy: -0.557 local terms energy: -81.404081 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -567.326227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.326227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.326227 (E_RNA) where: Base-Base interactions energy: -405.103 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.002 local terms energy: -162.221394 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -562.370471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.370471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.370471 (E_RNA) where: Base-Base interactions energy: -404.220 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.007 local terms energy: -158.143967 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -550.945047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.945047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.945047 (E_RNA) where: Base-Base interactions energy: -387.096 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.012 local terms energy: -163.836565 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -544.461035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.461035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.461035 (E_RNA) where: Base-Base interactions energy: -390.075 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.005 local terms energy: -154.433767 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -537.024897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.024897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024897 (E_RNA) where: Base-Base interactions energy: -387.923 where: short stacking energy: -151.030 Base-Backbone interact. energy: -0.046 local terms energy: -149.055392 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -19.142 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -527.558139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.558139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.558139 (E_RNA) where: Base-Base interactions energy: -376.995 where: short stacking energy: -141.608 Base-Backbone interact. energy: -0.015 local terms energy: -150.673537 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -440.104246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.104246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.104246 (E_RNA) where: Base-Base interactions energy: -316.588 where: short stacking energy: -122.313 Base-Backbone interact. energy: -0.668 local terms energy: -122.898711 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -355.509650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.509650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.509650 (E_RNA) where: Base-Base interactions energy: -245.122 where: short stacking energy: -108.658 Base-Backbone interact. energy: -0.193 local terms energy: -110.194725 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -135.056328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.056328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.056328 (E_RNA) where: Base-Base interactions energy: -51.437 where: short stacking energy: -31.055 Base-Backbone interact. energy: -0.963 local terms energy: -82.656934 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: 1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -129.664411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.664411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.664411 (E_RNA) where: Base-Base interactions energy: -45.704 where: short stacking energy: -30.670 Base-Backbone interact. energy: -1.174 local terms energy: -82.785880 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -566.438765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.438765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.438765 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.239 local terms energy: -169.806087 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -557.362427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.362427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362427 (E_RNA) where: Base-Base interactions energy: -388.863 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.024 local terms energy: -168.475068 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.646 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: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -551.189985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.189985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.189985 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.001 local terms energy: -158.896851 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -51.278 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: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -548.609706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.609706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.609706 (E_RNA) where: Base-Base interactions energy: -392.941 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.003 local terms energy: -155.665853 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -527.947434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.947434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.947434 (E_RNA) where: Base-Base interactions energy: -385.138 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.001 local terms energy: -142.808621 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -532.325598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.325598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.325598 (E_RNA) where: Base-Base interactions energy: -372.476 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.123 local terms energy: -159.726035 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -422.572439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.572439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.572439 (E_RNA) where: Base-Base interactions energy: -296.002 where: short stacking energy: -117.823 Base-Backbone interact. energy: -0.597 local terms energy: -125.973003 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -31.063 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: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -338.167048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.167048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.167048 (E_RNA) where: Base-Base interactions energy: -211.026 where: short stacking energy: -93.978 Base-Backbone interact. energy: -0.097 local terms energy: -127.044613 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -30.698 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: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -136.228190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.228190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.228190 (E_RNA) where: Base-Base interactions energy: -46.097 where: short stacking energy: -45.928 Base-Backbone interact. energy: 0.231 local terms energy: -92.286368 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -120.383276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.383276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.383276 (E_RNA) where: Base-Base interactions energy: -33.210 where: short stacking energy: -20.500 Base-Backbone interact. energy: -0.021 local terms energy: -87.151777 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -573.227127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.227127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.227127 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.008 local terms energy: -169.726188 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -559.300153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.300153 (E_RNA) where: Base-Base interactions energy: -392.322 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.001 local terms energy: -166.977379 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -560.331934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.331934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.331934 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.169 local terms energy: -157.984055 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -533.244801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.244801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.244801 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -148.784 Base-Backbone interact. energy: -0.307 local terms energy: -146.826307 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -540.703534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.703534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.703534 (E_RNA) where: Base-Base interactions energy: -385.280 where: short stacking energy: -147.766 Base-Backbone interact. energy: -0.004 local terms energy: -155.419401 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.369 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: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -531.837806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.837806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.837806 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.018 local terms energy: -149.177030 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -21.327 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: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -433.237710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.237710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.237710 (E_RNA) where: Base-Base interactions energy: -308.111 where: short stacking energy: -114.550 Base-Backbone interact. energy: -1.744 local terms energy: -123.382852 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -338.871272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.871272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.871272 (E_RNA) where: Base-Base interactions energy: -234.419 where: short stacking energy: -103.336 Base-Backbone interact. energy: -0.462 local terms energy: -105.052338 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -134.545706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.545706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.545706 (E_RNA) where: Base-Base interactions energy: -49.909 where: short stacking energy: -49.909 Base-Backbone interact. energy: -0.724 local terms energy: -83.913071 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -18.864 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -125.276898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.276898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.276898 (E_RNA) where: Base-Base interactions energy: -46.303 where: short stacking energy: -43.237 Base-Backbone interact. energy: -0.964 local terms energy: -78.009986 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -5.484 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: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -567.193467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.193467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.193467 (E_RNA) where: Base-Base interactions energy: -405.765 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.172 local terms energy: -161.256420 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -542.791076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.791076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.791076 (E_RNA) where: Base-Base interactions energy: -382.666 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.152 local terms energy: -159.973318 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.073 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: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -544.754095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.754095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.754095 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.001 local terms energy: -154.534830 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -553.312402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.312402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.312402 (E_RNA) where: Base-Base interactions energy: -391.280 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.000 local terms energy: -162.031872 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.078 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -549.562826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.562826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.562826 (E_RNA) where: Base-Base interactions energy: -386.631 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.242 local terms energy: -162.689266 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -25.575 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: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -540.548781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.548781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.548781 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.022 local terms energy: -150.884222 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -456.132447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.132447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.132447 (E_RNA) where: Base-Base interactions energy: -315.553 where: short stacking energy: -111.653 Base-Backbone interact. energy: -1.061 local terms energy: -139.519051 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -337.574009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.574009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.574009 (E_RNA) where: Base-Base interactions energy: -226.118 where: short stacking energy: -101.619 Base-Backbone interact. energy: 0.936 local terms energy: -112.391581 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -133.006638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.006638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.006638 (E_RNA) where: Base-Base interactions energy: -51.808 where: short stacking energy: -51.808 Base-Backbone interact. energy: -0.245 local terms energy: -80.952823 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: 0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -129.640442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.640442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.640442 (E_RNA) where: Base-Base interactions energy: -42.071 where: short stacking energy: -32.273 Base-Backbone interact. energy: 0.441 local terms energy: -88.010344 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: 5.008 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -569.492239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.492239 (E_RNA) where: Base-Base interactions energy: -405.509 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.289 local terms energy: -163.694113 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -558.213731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.213731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213731 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.009 local terms energy: -159.141879 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -539.079541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.079541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.079541 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.022 local terms energy: -146.980479 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -45.768 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: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -531.167989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.167989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.167989 (E_RNA) where: Base-Base interactions energy: -380.120 where: short stacking energy: -151.315 Base-Backbone interact. energy: -0.590 local terms energy: -150.457610 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -544.242199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.242199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.242199 (E_RNA) where: Base-Base interactions energy: -392.650 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.382 local terms energy: -151.210801 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -522.762658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.762658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.762658 (E_RNA) where: Base-Base interactions energy: -373.956 where: short stacking energy: -144.885 Base-Backbone interact. energy: -0.253 local terms energy: -148.553375 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -456.607155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.607155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.607155 (E_RNA) where: Base-Base interactions energy: -334.835 where: short stacking energy: -123.249 Base-Backbone interact. energy: -0.990 local terms energy: -120.782143 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -32.893 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: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -326.865371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.865371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.865371 (E_RNA) where: Base-Base interactions energy: -199.472 where: short stacking energy: -83.800 Base-Backbone interact. energy: -0.657 local terms energy: -126.737017 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -138.036962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.036962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.036962 (E_RNA) where: Base-Base interactions energy: -61.328 where: short stacking energy: -46.489 Base-Backbone interact. energy: -0.354 local terms energy: -76.973224 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -138.137621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.137621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.137621 (E_RNA) where: Base-Base interactions energy: -63.874 where: short stacking energy: -41.350 Base-Backbone interact. energy: 0.270 local terms energy: -76.298516 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -572.691196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.691196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.691196 (E_RNA) where: Base-Base interactions energy: -407.952 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.643 local terms energy: -164.096257 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -570.975389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.975389 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.001 local terms energy: -167.962732 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -26.058 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -552.329534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.329534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.329534 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.132 local terms energy: -155.115931 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -523.268577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.268577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.268577 (E_RNA) where: Base-Base interactions energy: -382.678 where: short stacking energy: -145.835 Base-Backbone interact. energy: -0.317 local terms energy: -140.273398 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.184 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: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -535.429441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.429441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.429441 (E_RNA) where: Base-Base interactions energy: -393.780 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.111 local terms energy: -141.537739 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -520.786462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.786462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.786462 (E_RNA) where: Base-Base interactions energy: -379.010 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.002 local terms energy: -141.774186 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -437.101830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.101830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.101830 (E_RNA) where: Base-Base interactions energy: -314.942 where: short stacking energy: -105.609 Base-Backbone interact. energy: 1.092 local terms energy: -123.251858 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -333.369708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.369708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.369708 (E_RNA) where: Base-Base interactions energy: -226.744 where: short stacking energy: -102.182 Base-Backbone interact. energy: -0.142 local terms energy: -106.484034 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -25.237 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -141.225853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.225853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.225853 (E_RNA) where: Base-Base interactions energy: -55.914 where: short stacking energy: -44.200 Base-Backbone interact. energy: 3.031 local terms energy: -88.343251 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -133.996814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.996814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.996814 (E_RNA) where: Base-Base interactions energy: -58.751 where: short stacking energy: -24.027 Base-Backbone interact. energy: -2.747 local terms energy: -72.499308 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: 10.674 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -571.797822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.797822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.797822 (E_RNA) where: Base-Base interactions energy: -397.684 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.612 local terms energy: -173.502022 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -550.324441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.324441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324441 (E_RNA) where: Base-Base interactions energy: -393.068 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.128 local terms energy: -158.655372 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -553.747660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.747660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.747660 (E_RNA) where: Base-Base interactions energy: -395.749 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.168 local terms energy: -157.831161 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -22.487 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -547.733707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.733707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.733707 (E_RNA) where: Base-Base interactions energy: -386.212 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.159 local terms energy: -161.362430 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -533.009473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.009473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.009473 (E_RNA) where: Base-Base interactions energy: -382.448 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.001 local terms energy: -150.560572 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.818 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: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -445.902001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.902001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.902001 (E_RNA) where: Base-Base interactions energy: -325.608 where: short stacking energy: -119.316 Base-Backbone interact. energy: -0.746 local terms energy: -119.547964 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -515.972327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.972327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.972327 (E_RNA) where: Base-Base interactions energy: -376.014 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.075 local terms energy: -139.883392 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -344.903053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.903053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.903053 (E_RNA) where: Base-Base interactions energy: -218.141 where: short stacking energy: -88.141 Base-Backbone interact. energy: -0.804 local terms energy: -125.958259 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -129.856916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.856916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.856916 (E_RNA) where: Base-Base interactions energy: -44.922 where: short stacking energy: -40.633 Base-Backbone interact. energy: 0.014 local terms energy: -84.948243 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: 0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -126.255058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.255058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.255058 (E_RNA) where: Base-Base interactions energy: -40.355 where: short stacking energy: -31.142 Base-Backbone interact. energy: -0.643 local terms energy: -85.257218 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -12.766 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: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -574.323184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323184 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.241 local terms energy: -163.816085 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -557.260093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.260093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.260093 (E_RNA) where: Base-Base interactions energy: -403.191 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.002 local terms energy: -154.067273 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -543.759216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.759216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.759216 (E_RNA) where: Base-Base interactions energy: -389.256 where: short stacking energy: -148.757 Base-Backbone interact. energy: 1.150 local terms energy: -155.653309 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -538.022338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.022338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.022338 (E_RNA) where: Base-Base interactions energy: -381.687 where: short stacking energy: -142.553 Base-Backbone interact. energy: -0.001 local terms energy: -156.334028 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -547.242935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.242935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.242935 (E_RNA) where: Base-Base interactions energy: -390.898 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.001 local terms energy: -156.344346 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -26.747 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -450.828389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.828389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.828389 (E_RNA) where: Base-Base interactions energy: -318.583 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.733 local terms energy: -131.511930 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.623 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -516.140883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.140883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.140883 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.043 local terms energy: -140.995721 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -352.566602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.566602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.566602 (E_RNA) where: Base-Base interactions energy: -240.714 where: short stacking energy: -95.871 Base-Backbone interact. energy: -0.321 local terms energy: -111.531392 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -141.998631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.998631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.998631 (E_RNA) where: Base-Base interactions energy: -58.590 where: short stacking energy: -37.429 Base-Backbone interact. energy: -0.781 local terms energy: -82.627635 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: 0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -132.752306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.752306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.752306 (E_RNA) where: Base-Base interactions energy: -46.092 where: short stacking energy: -32.756 Base-Backbone interact. energy: -0.910 local terms energy: -85.750617 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: 0.320 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -569.333005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.333005 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.013 local terms energy: -167.644721 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -31.210 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -552.360691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.360691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.360691 (E_RNA) where: Base-Base interactions energy: -396.255 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.003 local terms energy: -156.103432 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -552.378512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.378512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.378512 (E_RNA) where: Base-Base interactions energy: -400.949 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.001 local terms energy: -151.428683 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -540.870379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.870379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.870379 (E_RNA) where: Base-Base interactions energy: -395.650 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.015 local terms energy: -145.204769 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -43.204 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -532.765635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.765635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.765635 (E_RNA) where: Base-Base interactions energy: -388.761 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.291 local terms energy: -143.713812 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -519.506455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.506455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.506455 (E_RNA) where: Base-Base interactions energy: -376.614 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.001 local terms energy: -142.891456 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -40.651 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -462.594078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.594078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.594078 (E_RNA) where: Base-Base interactions energy: -334.181 where: short stacking energy: -124.897 Base-Backbone interact. energy: -1.680 local terms energy: -126.732636 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -32.876 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: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -344.557635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.557635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.557635 (E_RNA) where: Base-Base interactions energy: -217.812 where: short stacking energy: -97.776 Base-Backbone interact. energy: -1.439 local terms energy: -125.306954 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -19.938 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -146.372529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.372529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.372529 (E_RNA) where: Base-Base interactions energy: -54.515 where: short stacking energy: -32.275 Base-Backbone interact. energy: 2.584 local terms energy: -94.441671 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -118.394056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.394056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.394056 (E_RNA) where: Base-Base interactions energy: -29.373 where: short stacking energy: -28.758 Base-Backbone interact. energy: -0.350 local terms energy: -88.670993 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: 10.025 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: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -571.846464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.846464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.846464 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.003 local terms energy: -163.414574 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -27.645 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -555.644150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.644150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.644150 (E_RNA) where: Base-Base interactions energy: -396.151 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.002 local terms energy: -159.491110 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -541.351317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.351317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.351317 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.052 local terms energy: -149.642469 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -555.350365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350365 (E_RNA) where: Base-Base interactions energy: -401.646 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.002 local terms energy: -153.702448 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -546.976728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.976728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.976728 (E_RNA) where: Base-Base interactions energy: -386.663 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.001 local terms energy: -160.313219 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -519.432575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.432575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.432575 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.003 local terms energy: -147.090719 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -464.323169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.323169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.323169 (E_RNA) where: Base-Base interactions energy: -334.508 where: short stacking energy: -124.893 Base-Backbone interact. energy: -0.443 local terms energy: -129.371905 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -354.011709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.011709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.011709 (E_RNA) where: Base-Base interactions energy: -242.296 where: short stacking energy: -103.498 Base-Backbone interact. energy: -0.053 local terms energy: -111.663252 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -31.853 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: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -131.683845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.683845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.683845 (E_RNA) where: Base-Base interactions energy: -57.347 where: short stacking energy: -29.297 Base-Backbone interact. energy: -2.249 local terms energy: -72.087613 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: 4.722 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: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -129.699805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.699805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.699805 (E_RNA) where: Base-Base interactions energy: -42.428 where: short stacking energy: -28.367 Base-Backbone interact. energy: -0.844 local terms energy: -86.582589 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: 1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -565.415528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.415528 (E_RNA) where: Base-Base interactions energy: -404.086 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.001 local terms energy: -161.329284 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -25.857 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: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -565.525828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.525828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.525828 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.000 local terms energy: -152.553190 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -51.103 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: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -553.812319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.812319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.812319 (E_RNA) where: Base-Base interactions energy: -398.723 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.001 local terms energy: -155.123155 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -543.789985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.789985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.789985 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -163.873 Base-Backbone interact. energy: 0.124 local terms energy: -137.403092 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -544.987808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.987808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.987808 (E_RNA) where: Base-Base interactions energy: -386.036 where: short stacking energy: -154.927 Base-Backbone interact. energy: 0.332 local terms energy: -159.283337 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -531.299986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.299986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.299986 (E_RNA) where: Base-Base interactions energy: -383.365 where: short stacking energy: -144.462 Base-Backbone interact. energy: -0.002 local terms energy: -147.933300 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -444.078625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.078625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.078625 (E_RNA) where: Base-Base interactions energy: -322.374 where: short stacking energy: -116.256 Base-Backbone interact. energy: -0.486 local terms energy: -121.218626 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -350.250013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.250013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.250013 (E_RNA) where: Base-Base interactions energy: -239.613 where: short stacking energy: -114.265 Base-Backbone interact. energy: 0.009 local terms energy: -112.626653 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -125.775473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.775473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.775473 (E_RNA) where: Base-Base interactions energy: -42.506 where: short stacking energy: -32.118 Base-Backbone interact. energy: -0.555 local terms energy: -82.714772 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: 6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -128.129545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.129545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.129545 (E_RNA) where: Base-Base interactions energy: -55.169 where: short stacking energy: -22.760 Base-Backbone interact. energy: -0.326 local terms energy: -72.633921 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: 2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -565.917765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.917765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.917765 (E_RNA) where: Base-Base interactions energy: -400.942 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.000 local terms energy: -164.975525 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -568.074802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.074802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074802 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.001 local terms energy: -163.361523 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -52.650 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: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -557.663903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.663903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.663903 (E_RNA) where: Base-Base interactions energy: -397.908 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.008 local terms energy: -159.748027 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -46.572 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: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -538.454172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.454172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.454172 (E_RNA) where: Base-Base interactions energy: -387.235 where: short stacking energy: -150.804 Base-Backbone interact. energy: -0.174 local terms energy: -151.044937 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -542.458520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.458520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.458520 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.004 local terms energy: -155.976674 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -539.193878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.193878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.193878 (E_RNA) where: Base-Base interactions energy: -387.790 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.028 local terms energy: -151.376178 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -49.003 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -448.447398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.447398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.447398 (E_RNA) where: Base-Base interactions energy: -314.390 where: short stacking energy: -129.106 Base-Backbone interact. energy: -0.798 local terms energy: -133.259573 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -342.799805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.799805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.799805 (E_RNA) where: Base-Base interactions energy: -230.677 where: short stacking energy: -87.566 Base-Backbone interact. energy: 1.664 local terms energy: -113.786628 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -21.518 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -134.112656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.112656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.112656 (E_RNA) where: Base-Base interactions energy: -48.001 where: short stacking energy: -29.056 Base-Backbone interact. energy: -0.264 local terms energy: -85.847310 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: 8.050 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: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -146.899252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.899252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.899252 (E_RNA) where: Base-Base interactions energy: -66.191 where: short stacking energy: -40.470 Base-Backbone interact. energy: 0.090 local terms energy: -81.125253 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -575.179670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.179670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179670 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.289 local terms energy: -162.049910 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -563.973556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.973556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.973556 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.001 local terms energy: -164.142448 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -551.075812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.075812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.075812 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.036 local terms energy: -157.734997 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -562.267131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.267131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267131 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.002 local terms energy: -162.844256 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -536.073928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.073928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.073928 (E_RNA) where: Base-Base interactions energy: -383.087 where: short stacking energy: -145.734 Base-Backbone interact. energy: -0.238 local terms energy: -152.750707 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -531.229745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.229745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.229745 (E_RNA) where: Base-Base interactions energy: -379.779 where: short stacking energy: -146.314 Base-Backbone interact. energy: 0.242 local terms energy: -151.692167 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -24.727 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -465.696687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.696687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.696687 (E_RNA) where: Base-Base interactions energy: -336.910 where: short stacking energy: -115.967 Base-Backbone interact. energy: 0.247 local terms energy: -129.033639 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -338.573745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.573745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.573745 (E_RNA) where: Base-Base interactions energy: -209.687 where: short stacking energy: -90.403 Base-Backbone interact. energy: -0.213 local terms energy: -128.673482 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -24.752 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: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -141.760806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.760806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.760806 (E_RNA) where: Base-Base interactions energy: -54.149 where: short stacking energy: -35.909 Base-Backbone interact. energy: 1.323 local terms energy: -88.934843 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -127.049933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.049933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.049933 (E_RNA) where: Base-Base interactions energy: -56.956 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.334 local terms energy: -69.759821 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: 3.829 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: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -572.043132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.043132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.043132 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.281 local terms energy: -168.528180 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.914 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: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -553.016543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.016543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.016543 (E_RNA) where: Base-Base interactions energy: -406.412 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.002 local terms energy: -146.869661 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -17.190 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: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -544.072889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.072889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.072889 (E_RNA) where: Base-Base interactions energy: -387.994 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.026 local terms energy: -156.052708 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -541.928701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.928701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.928701 (E_RNA) where: Base-Base interactions energy: -377.080 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.005 local terms energy: -164.888574 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -539.885479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.885479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.885479 (E_RNA) where: Base-Base interactions energy: -388.674 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.001 local terms energy: -151.210780 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -19.104 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -529.084932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.084932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.084932 (E_RNA) where: Base-Base interactions energy: -377.411 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.003 local terms energy: -151.670768 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -446.296208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.296208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.296208 (E_RNA) where: Base-Base interactions energy: -330.596 where: short stacking energy: -124.843 Base-Backbone interact. energy: -0.452 local terms energy: -115.322259 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -341.868947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.868947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.868947 (E_RNA) where: Base-Base interactions energy: -224.088 where: short stacking energy: -93.722 Base-Backbone interact. energy: 0.370 local terms energy: -119.722026 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -129.510902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.510902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.510902 (E_RNA) where: Base-Base interactions energy: -46.247 where: short stacking energy: -21.028 Base-Backbone interact. energy: -0.568 local terms energy: -82.696221 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: 7.264 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: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -127.465307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.465307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.465307 (E_RNA) where: Base-Base interactions energy: -47.593 where: short stacking energy: -25.761 Base-Backbone interact. energy: 1.488 local terms energy: -81.361024 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: 5.286 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -567.871344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.871344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.871344 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.002 local terms energy: -164.081068 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -562.031682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.031682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031682 (E_RNA) where: Base-Base interactions energy: -398.831 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.209 local terms energy: -162.991623 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -552.564958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.564958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.564958 (E_RNA) where: Base-Base interactions energy: -399.706 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.086 local terms energy: -152.773033 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -542.301101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.301101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.301101 (E_RNA) where: Base-Base interactions energy: -394.446 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.002 local terms energy: -147.852685 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -15.799 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -544.238813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.238813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.238813 (E_RNA) where: Base-Base interactions energy: -387.124 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.002 local terms energy: -157.112822 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.274 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -529.549382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.549382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.549382 (E_RNA) where: Base-Base interactions energy: -372.675 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.477 local terms energy: -156.410481 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -438.576567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.576567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.576567 (E_RNA) where: Base-Base interactions energy: -311.541 where: short stacking energy: -109.910 Base-Backbone interact. energy: -0.117 local terms energy: -126.918826 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -17.201 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -332.792475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.792475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.792475 (E_RNA) where: Base-Base interactions energy: -225.513 where: short stacking energy: -97.202 Base-Backbone interact. energy: -0.322 local terms energy: -107.034876 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -134.819658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.819658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.819658 (E_RNA) where: Base-Base interactions energy: -58.469 where: short stacking energy: -40.392 Base-Backbone interact. energy: -0.656 local terms energy: -75.695442 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: 1.836 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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -119.864005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.864005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.864005 (E_RNA) where: Base-Base interactions energy: -37.000 where: short stacking energy: -34.399 Base-Backbone interact. energy: -0.795 local terms energy: -82.068962 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -18.613 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -568.416991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.416991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.416991 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.005 local terms energy: -160.456099 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -558.264712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.264712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.264712 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.005 local terms energy: -167.122256 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -571.168274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.168274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.168274 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.576 local terms energy: -165.296254 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -540.928430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.928430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.928430 (E_RNA) where: Base-Base interactions energy: -387.188 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.412 local terms energy: -153.328497 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -533.835802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.835802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.835802 (E_RNA) where: Base-Base interactions energy: -385.585 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.219 local terms energy: -148.499138 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -528.000389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.000389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.000389 (E_RNA) where: Base-Base interactions energy: -376.778 where: short stacking energy: -141.170 Base-Backbone interact. energy: -0.013 local terms energy: -151.208936 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -431.858884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.858884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.858884 (E_RNA) where: Base-Base interactions energy: -308.925 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.256 local terms energy: -122.678197 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -17.302 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -313.440728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.440728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.440728 (E_RNA) where: Base-Base interactions energy: -213.138 where: short stacking energy: -93.869 Base-Backbone interact. energy: 1.580 local terms energy: -101.882917 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -22.407 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: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -144.412254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.412254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.412254 (E_RNA) where: Base-Base interactions energy: -50.115 where: short stacking energy: -45.597 Base-Backbone interact. energy: 2.674 local terms energy: -96.971395 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -118.484388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.484388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.484388 (E_RNA) where: Base-Base interactions energy: -32.597 where: short stacking energy: -28.212 Base-Backbone interact. energy: -0.590 local terms energy: -85.297928 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: 1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -570.647537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.647537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.647537 (E_RNA) where: Base-Base interactions energy: -408.019 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.083 local terms energy: -162.545927 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -562.775795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.775795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775795 (E_RNA) where: Base-Base interactions energy: -402.043 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.002 local terms energy: -160.730749 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -562.974288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.974288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974288 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.004 local terms energy: -168.510854 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -51.690 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -535.416551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.416551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.416551 (E_RNA) where: Base-Base interactions energy: -384.133 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.002 local terms energy: -151.282172 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -47.386 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: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -532.823702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.823702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.823702 (E_RNA) where: Base-Base interactions energy: -388.291 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.214 local terms energy: -144.318752 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -523.775285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.775285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.775285 (E_RNA) where: Base-Base interactions energy: -366.962 where: short stacking energy: -144.757 Base-Backbone interact. energy: -0.046 local terms energy: -156.767317 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -439.576406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.576406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.576406 (E_RNA) where: Base-Base interactions energy: -296.322 where: short stacking energy: -122.843 Base-Backbone interact. energy: -0.483 local terms energy: -143.045967 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -332.730020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.730020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.730020 (E_RNA) where: Base-Base interactions energy: -219.975 where: short stacking energy: -92.766 Base-Backbone interact. energy: -0.089 local terms energy: -113.382639 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -131.177260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.177260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.177260 (E_RNA) where: Base-Base interactions energy: -41.318 where: short stacking energy: -40.659 Base-Backbone interact. energy: 1.765 local terms energy: -91.623437 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -120.008397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.008397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.008397 (E_RNA) where: Base-Base interactions energy: -47.482 where: short stacking energy: -38.201 Base-Backbone interact. energy: 0.807 local terms energy: -73.333494 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: 4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -568.059970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.059970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.059970 (E_RNA) where: Base-Base interactions energy: -401.728 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.291 local terms energy: -166.040796 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -560.094495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.094495 (E_RNA) where: Base-Base interactions energy: -396.766 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.001 local terms energy: -163.326829 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -543.012520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.012520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.012520 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.137 local terms energy: -152.608544 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -540.306051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.306051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.306051 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.289 local terms energy: -151.318478 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -541.020452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.020452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.020452 (E_RNA) where: Base-Base interactions energy: -384.694 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.298 local terms energy: -156.028695 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -527.054733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.054733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.054733 (E_RNA) where: Base-Base interactions energy: -382.501 where: short stacking energy: -142.559 Base-Backbone interact. energy: -0.003 local terms energy: -144.550726 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -428.772005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.772005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.772005 (E_RNA) where: Base-Base interactions energy: -317.525 where: short stacking energy: -128.720 Base-Backbone interact. energy: 0.228 local terms energy: -111.475305 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -345.154615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.154615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.154615 (E_RNA) where: Base-Base interactions energy: -236.430 where: short stacking energy: -99.679 Base-Backbone interact. energy: -0.367 local terms energy: -108.357469 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -28.453 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: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -129.569799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.569799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.569799 (E_RNA) where: Base-Base interactions energy: -47.673 where: short stacking energy: -40.801 Base-Backbone interact. energy: -0.636 local terms energy: -81.465069 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: 0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -124.809673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.809673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.809673 (E_RNA) where: Base-Base interactions energy: -40.755 where: short stacking energy: -34.193 Base-Backbone interact. energy: 1.017 local terms energy: -85.071673 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: 5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -568.810084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.810084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.810084 (E_RNA) where: Base-Base interactions energy: -403.386 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.001 local terms energy: -165.423818 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -50.742 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -555.795223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.795223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.795223 (E_RNA) where: Base-Base interactions energy: -398.488 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.006 local terms energy: -157.301261 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -543.056496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.056496 (E_RNA) where: Base-Base interactions energy: -389.106 where: short stacking energy: -154.455 Base-Backbone interact. energy: -1.163 local terms energy: -152.786994 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -546.114701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.114701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.114701 (E_RNA) where: Base-Base interactions energy: -405.137 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.569 local terms energy: -140.409116 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -26.253 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -543.554798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.554798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.554798 (E_RNA) where: Base-Base interactions energy: -393.153 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.010 local terms energy: -150.390965 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -48.303 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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -534.609902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.609902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.609902 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -153.976 Base-Backbone interact. energy: 0.112 local terms energy: -141.148216 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -424.301187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.301187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.301187 (E_RNA) where: Base-Base interactions energy: -305.405 where: short stacking energy: -115.240 Base-Backbone interact. energy: -1.334 local terms energy: -117.708737 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -359.272348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.272348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.272348 (E_RNA) where: Base-Base interactions energy: -237.133 where: short stacking energy: -100.120 Base-Backbone interact. energy: -0.285 local terms energy: -121.853571 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -13.612 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: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -132.437787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.437787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.437787 (E_RNA) where: Base-Base interactions energy: -42.548 where: short stacking energy: -38.424 Base-Backbone interact. energy: 2.652 local terms energy: -93.184537 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: 0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -144.644561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.644561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.644561 (E_RNA) where: Base-Base interactions energy: -68.258 where: short stacking energy: -36.021 Base-Backbone interact. energy: 1.813 local terms energy: -79.882743 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: 3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -567.468871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.468871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468871 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.122 local terms energy: -165.448049 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -563.275776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.275776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.275776 (E_RNA) where: Base-Base interactions energy: -399.705 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.001 local terms energy: -163.569788 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -554.709462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.709462 (E_RNA) where: Base-Base interactions energy: -392.539 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.290 local terms energy: -161.949119 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -546.666771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.666771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.666771 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -152.724 Base-Backbone interact. energy: -0.048 local terms energy: -151.613307 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -534.344356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.344356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.344356 (E_RNA) where: Base-Base interactions energy: -371.220 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.036 local terms energy: -163.087824 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -532.080851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.080851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.080851 (E_RNA) where: Base-Base interactions energy: -384.195 where: short stacking energy: -143.935 Base-Backbone interact. energy: -0.003 local terms energy: -147.883347 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.065 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -421.734936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.734936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.734936 (E_RNA) where: Base-Base interactions energy: -297.269 where: short stacking energy: -101.775 Base-Backbone interact. energy: 0.386 local terms energy: -124.851845 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -337.348657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.348657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.348657 (E_RNA) where: Base-Base interactions energy: -221.770 where: short stacking energy: -101.309 Base-Backbone interact. energy: 0.125 local terms energy: -115.704237 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -187.269351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.269351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.269351 (E_RNA) where: Base-Base interactions energy: -107.772 where: short stacking energy: -59.003 Base-Backbone interact. energy: 0.115 local terms energy: -79.612371 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -150.927973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.927973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.927973 (E_RNA) where: Base-Base interactions energy: -53.075 where: short stacking energy: -41.051 Base-Backbone interact. energy: -0.164 local terms energy: -97.688401 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -7.030 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: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -566.251550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.251550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.251550 (E_RNA) where: Base-Base interactions energy: -402.318 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.003 local terms energy: -163.930427 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -559.204471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.204471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204471 (E_RNA) where: Base-Base interactions energy: -397.283 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.003 local terms energy: -161.918000 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -553.636977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.636977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.636977 (E_RNA) where: Base-Base interactions energy: -395.511 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.289 local terms energy: -157.836659 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -542.518572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.518572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.518572 (E_RNA) where: Base-Base interactions energy: -391.286 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.000 local terms energy: -151.232092 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -549.832426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.832426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832426 (E_RNA) where: Base-Base interactions energy: -392.576 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.156 local terms energy: -157.099992 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -531.414973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.414973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.414973 (E_RNA) where: Base-Base interactions energy: -387.886 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.467 local terms energy: -143.062453 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -433.597913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.597913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.597913 (E_RNA) where: Base-Base interactions energy: -320.290 where: short stacking energy: -123.188 Base-Backbone interact. energy: 0.629 local terms energy: -113.937008 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -355.357464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.357464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.357464 (E_RNA) where: Base-Base interactions energy: -229.183 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.648 local terms energy: -125.526837 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -175.938174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.938174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.938174 (E_RNA) where: Base-Base interactions energy: -96.776 where: short stacking energy: -47.404 Base-Backbone interact. energy: -0.388 local terms energy: -78.775139 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: 5.903 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: 215 Temperature: 1.350000 Total energy: -125.880525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.880525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.880525 (E_RNA) where: Base-Base interactions energy: -49.224 where: short stacking energy: -44.046 Base-Backbone interact. energy: -0.616 local terms energy: -76.040801 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: 0.104 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: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -567.232664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.232664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.232664 (E_RNA) where: Base-Base interactions energy: -399.356 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.166 local terms energy: -167.710654 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -551.726058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.726058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.726058 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.052 local terms energy: -161.933210 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -548.533097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.533097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.533097 (E_RNA) where: Base-Base interactions energy: -399.595 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.002 local terms energy: -149.001350 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -543.422577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.422577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.422577 (E_RNA) where: Base-Base interactions energy: -385.476 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.396 local terms energy: -157.551002 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -543.067777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.067777 (E_RNA) where: Base-Base interactions energy: -378.973 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.139 local terms energy: -163.955499 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -25.190 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: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -528.923440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.923440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.923440 (E_RNA) where: Base-Base interactions energy: -383.286 where: short stacking energy: -148.495 Base-Backbone interact. energy: 1.264 local terms energy: -146.901191 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -426.572477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.572477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.572477 (E_RNA) where: Base-Base interactions energy: -300.106 where: short stacking energy: -113.418 Base-Backbone interact. energy: -0.589 local terms energy: -125.876978 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -17.903 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -330.270256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.270256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.270256 (E_RNA) where: Base-Base interactions energy: -232.944 where: short stacking energy: -93.529 Base-Backbone interact. energy: 0.518 local terms energy: -97.844381 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -134.948224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.948224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.948224 (E_RNA) where: Base-Base interactions energy: -43.916 where: short stacking energy: -25.751 Base-Backbone interact. energy: -0.636 local terms energy: -91.563109 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: 2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -150.750696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.750696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.750696 (E_RNA) where: Base-Base interactions energy: -78.537 where: short stacking energy: -39.075 Base-Backbone interact. energy: -1.767 local terms energy: -70.446650 where: bonds (distance) C4'-P energy: -7.624 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -3.081 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -571.481159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.481159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.481159 (E_RNA) where: Base-Base interactions energy: -401.146 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.002 local terms energy: -170.332562 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -549.097952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.097952 (E_RNA) where: Base-Base interactions energy: -382.205 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.535 local terms energy: -166.357506 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -45.833 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -546.890124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.890124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.890124 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.148 local terms energy: -148.642962 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -532.470282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.470282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.470282 (E_RNA) where: Base-Base interactions energy: -376.148 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.004 local terms energy: -156.318742 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -538.305921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.305921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.305921 (E_RNA) where: Base-Base interactions energy: -380.874 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.043 local terms energy: -157.388971 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.959 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: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -541.600474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.600474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.600474 (E_RNA) where: Base-Base interactions energy: -396.132 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.035 local terms energy: -145.433247 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -13.771 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: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -419.962365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.962365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.962365 (E_RNA) where: Base-Base interactions energy: -292.105 where: short stacking energy: -111.299 Base-Backbone interact. energy: -0.947 local terms energy: -126.910713 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -323.625327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.625327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.625327 (E_RNA) where: Base-Base interactions energy: -213.319 where: short stacking energy: -83.520 Base-Backbone interact. energy: -0.327 local terms energy: -109.979770 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -15.532 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: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -142.764488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.764488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.764488 (E_RNA) where: Base-Base interactions energy: -54.683 where: short stacking energy: -44.950 Base-Backbone interact. energy: -0.778 local terms energy: -87.303964 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -119.793105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.793105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.793105 (E_RNA) where: Base-Base interactions energy: -28.274 where: short stacking energy: -15.731 Base-Backbone interact. energy: -0.404 local terms energy: -91.115177 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: 0.892 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -570.506530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.506530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.506530 (E_RNA) where: Base-Base interactions energy: -403.255 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.001 local terms energy: -167.251191 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -24.604 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: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -566.539050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.539050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539050 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.157 local terms energy: -159.951583 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -550.386316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.386316 (E_RNA) where: Base-Base interactions energy: -395.079 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.008 local terms energy: -155.299052 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -48.282 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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -539.565579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.565579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.565579 (E_RNA) where: Base-Base interactions energy: -393.055 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.050 local terms energy: -146.460477 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -537.060894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.060894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.060894 (E_RNA) where: Base-Base interactions energy: -386.882 where: short stacking energy: -148.947 Base-Backbone interact. energy: -0.036 local terms energy: -150.143003 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -531.673531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.673531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.673531 (E_RNA) where: Base-Base interactions energy: -387.563 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.029 local terms energy: -144.080836 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -413.286097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.286097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.286097 (E_RNA) where: Base-Base interactions energy: -293.863 where: short stacking energy: -109.239 Base-Backbone interact. energy: -0.827 local terms energy: -118.596447 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -305.955291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.955291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.955291 (E_RNA) where: Base-Base interactions energy: -193.999 where: short stacking energy: -81.759 Base-Backbone interact. energy: -0.450 local terms energy: -111.505890 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -12.816 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: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -127.093664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.093664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.093664 (E_RNA) where: Base-Base interactions energy: -46.707 where: short stacking energy: -38.054 Base-Backbone interact. energy: -0.742 local terms energy: -79.645169 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: 1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -125.687033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.687033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.687033 (E_RNA) where: Base-Base interactions energy: -53.669 where: short stacking energy: -30.471 Base-Backbone interact. energy: 1.957 local terms energy: -74.051720 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: 3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -583.691966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.691966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.691966 (E_RNA) where: Base-Base interactions energy: -414.696 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.001 local terms energy: -168.995630 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -53.451 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: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -553.344768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.344768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344768 (E_RNA) where: Base-Base interactions energy: -394.115 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.001 local terms energy: -159.229065 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -551.774508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.774508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774508 (E_RNA) where: Base-Base interactions energy: -386.570 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.001 local terms energy: -167.248247 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -529.060721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.060721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.060721 (E_RNA) where: Base-Base interactions energy: -384.094 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.096 local terms energy: -144.871451 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -520.534277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.534277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.534277 (E_RNA) where: Base-Base interactions energy: -371.674 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.285 local terms energy: -148.575457 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -22.977 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: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -539.115508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.115508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.115508 (E_RNA) where: Base-Base interactions energy: -386.967 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.026 local terms energy: -152.121677 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -422.581251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.581251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.581251 (E_RNA) where: Base-Base interactions energy: -298.313 where: short stacking energy: -118.215 Base-Backbone interact. energy: 0.980 local terms energy: -125.248226 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -30.771 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -326.850073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.850073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.850073 (E_RNA) where: Base-Base interactions energy: -206.689 where: short stacking energy: -84.316 Base-Backbone interact. energy: -1.675 local terms energy: -118.487002 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -20.610 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: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -132.832227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.832227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.832227 (E_RNA) where: Base-Base interactions energy: -48.442 where: short stacking energy: -44.692 Base-Backbone interact. energy: 0.075 local terms energy: -86.187835 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -122.600891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.600891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.600891 (E_RNA) where: Base-Base interactions energy: -38.700 where: short stacking energy: -31.646 Base-Backbone interact. energy: -0.733 local terms energy: -83.168195 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -561.013422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.013422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.013422 (E_RNA) where: Base-Base interactions energy: -404.197 where: short stacking energy: -158.792 Base-Backbone interact. energy: 0.048 local terms energy: -156.864200 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -570.320358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.320358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.320358 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.158 local terms energy: -160.725325 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -552.750566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.750566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.750566 (E_RNA) where: Base-Base interactions energy: -396.878 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.003 local terms energy: -155.869465 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -526.729477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.729477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.729477 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.121 local terms energy: -147.942223 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -535.826020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.826020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.826020 (E_RNA) where: Base-Base interactions energy: -386.737 where: short stacking energy: -149.167 Base-Backbone interact. energy: 0.817 local terms energy: -149.905343 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -520.799209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.799209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.799209 (E_RNA) where: Base-Base interactions energy: -374.142 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.142 local terms energy: -146.516015 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.499 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -447.916038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.916038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.916038 (E_RNA) where: Base-Base interactions energy: -321.403 where: short stacking energy: -124.567 Base-Backbone interact. energy: -0.908 local terms energy: -125.604985 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -308.585045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.585045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.585045 (E_RNA) where: Base-Base interactions energy: -208.677 where: short stacking energy: -91.682 Base-Backbone interact. energy: -0.742 local terms energy: -99.166065 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -18.693 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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -219.558655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.558655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.558655 (E_RNA) where: Base-Base interactions energy: -122.721 where: short stacking energy: -62.074 Base-Backbone interact. energy: 0.133 local terms energy: -96.970691 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -127.037242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.037242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.037242 (E_RNA) where: Base-Base interactions energy: -54.000 where: short stacking energy: -35.754 Base-Backbone interact. energy: -0.154 local terms energy: -73.554092 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: 8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -566.137998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.137998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.137998 (E_RNA) where: Base-Base interactions energy: -407.227 where: short stacking energy: -163.966 Base-Backbone interact. energy: 1.241 local terms energy: -160.152826 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -560.694764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.694764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.694764 (E_RNA) where: Base-Base interactions energy: -399.738 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.310 local terms energy: -160.646545 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -545.306351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.306351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.306351 (E_RNA) where: Base-Base interactions energy: -387.434 where: short stacking energy: -149.402 Base-Backbone interact. energy: -0.240 local terms energy: -157.632220 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -553.899684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.899684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.899684 (E_RNA) where: Base-Base interactions energy: -397.846 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.000 local terms energy: -156.053314 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -538.258989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.258989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.258989 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.295 local terms energy: -155.681555 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -522.663294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.663294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.663294 (E_RNA) where: Base-Base interactions energy: -376.042 where: short stacking energy: -150.530 Base-Backbone interact. energy: 0.372 local terms energy: -146.993801 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -17.576 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -478.463673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.463673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.463673 (E_RNA) where: Base-Base interactions energy: -349.090 where: short stacking energy: -134.807 Base-Backbone interact. energy: 0.839 local terms energy: -130.212447 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -321.522391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.522391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.522391 (E_RNA) where: Base-Base interactions energy: -225.416 where: short stacking energy: -98.630 Base-Backbone interact. energy: -0.659 local terms energy: -95.447247 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -233.624503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.624503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.624503 (E_RNA) where: Base-Base interactions energy: -132.035 where: short stacking energy: -55.163 Base-Backbone interact. energy: -2.219 local terms energy: -99.371317 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -122.221352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.221352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.221352 (E_RNA) where: Base-Base interactions energy: -57.357 where: short stacking energy: -30.016 Base-Backbone interact. energy: 0.012 local terms energy: -64.876138 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: 1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -571.451206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.451206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.451206 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.005 local terms energy: -158.012219 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -562.324734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.324734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.324734 (E_RNA) where: Base-Base interactions energy: -396.021 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.007 local terms energy: -166.296489 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -49.932 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -554.355109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.355109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.355109 (E_RNA) where: Base-Base interactions energy: -400.554 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.354 local terms energy: -153.447172 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -545.408997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.408997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408997 (E_RNA) where: Base-Base interactions energy: -398.702 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.587 local terms energy: -146.119990 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -536.474053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.474053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.474053 (E_RNA) where: Base-Base interactions energy: -392.947 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.002 local terms energy: -143.524261 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -523.206972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.206972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.206972 (E_RNA) where: Base-Base interactions energy: -378.455 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.101 local terms energy: -144.651049 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -46.217 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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -463.994843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.994843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.994843 (E_RNA) where: Base-Base interactions energy: -333.764 where: short stacking energy: -129.500 Base-Backbone interact. energy: -1.066 local terms energy: -129.164934 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -303.566127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.566127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.566127 (E_RNA) where: Base-Base interactions energy: -200.375 where: short stacking energy: -85.619 Base-Backbone interact. energy: -0.081 local terms energy: -103.612821 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -245.073885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.073885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.073885 (E_RNA) where: Base-Base interactions energy: -150.189 where: short stacking energy: -71.360 Base-Backbone interact. energy: -0.569 local terms energy: -94.316032 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -8.903 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: 222 Temperature: 1.350000 Total energy: -134.045777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.045777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.045777 (E_RNA) where: Base-Base interactions energy: -59.129 where: short stacking energy: -42.755 Base-Backbone interact. energy: -1.084 local terms energy: -73.833375 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -574.609553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.609553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.609553 (E_RNA) where: Base-Base interactions energy: -412.047 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.001 local terms energy: -162.561635 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.125 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: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -573.969682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.969682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.969682 (E_RNA) where: Base-Base interactions energy: -400.652 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.005 local terms energy: -173.312243 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -29.328 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: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -545.457974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.457974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.457974 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.002 local terms energy: -153.874002 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -537.389369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.389369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.389369 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -150.201 Base-Backbone interact. energy: 0.069 local terms energy: -149.245857 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -533.922649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.922649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.922649 (E_RNA) where: Base-Base interactions energy: -381.319 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.004 local terms energy: -152.599966 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -46.993 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: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -544.132283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.132283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.132283 (E_RNA) where: Base-Base interactions energy: -398.787 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.280 local terms energy: -145.347333 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -450.213386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.213386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.213386 (E_RNA) where: Base-Base interactions energy: -326.126 where: short stacking energy: -124.470 Base-Backbone interact. energy: -0.222 local terms energy: -123.865615 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -30.783 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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -354.501850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.501850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.501850 (E_RNA) where: Base-Base interactions energy: -238.427 where: short stacking energy: -96.953 Base-Backbone interact. energy: -0.303 local terms energy: -116.036867 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -15.922 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: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -255.986942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.986942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.986942 (E_RNA) where: Base-Base interactions energy: -154.240 where: short stacking energy: -81.575 Base-Backbone interact. energy: 0.817 local terms energy: -102.563921 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -123.760415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.760415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.760415 (E_RNA) where: Base-Base interactions energy: -52.465 where: short stacking energy: -40.478 Base-Backbone interact. energy: 1.023 local terms energy: -72.339371 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -574.483070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.483070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.483070 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.001 local terms energy: -168.266231 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -554.857450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.857450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.857450 (E_RNA) where: Base-Base interactions energy: -397.478 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.003 local terms energy: -157.418794 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -550.875424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.875424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.875424 (E_RNA) where: Base-Base interactions energy: -389.285 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.248 local terms energy: -161.343213 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -24.524 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: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -542.789430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.789430 (E_RNA) where: Base-Base interactions energy: -389.113 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.000 local terms energy: -153.935228 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -541.443274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.443274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.443274 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.159 local terms energy: -149.851844 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -500.962045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.962045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.962045 (E_RNA) where: Base-Base interactions energy: -356.730 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.065 local terms energy: -144.167207 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -465.387238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.387238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.387238 (E_RNA) where: Base-Base interactions energy: -334.133 where: short stacking energy: -120.255 Base-Backbone interact. energy: -0.227 local terms energy: -131.027423 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -328.004463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.004463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.004463 (E_RNA) where: Base-Base interactions energy: -217.944 where: short stacking energy: -86.468 Base-Backbone interact. energy: -0.613 local terms energy: -109.447304 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -22.109 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: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -243.164496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.164496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.164496 (E_RNA) where: Base-Base interactions energy: -139.268 where: short stacking energy: -70.490 Base-Backbone interact. energy: -0.243 local terms energy: -103.653199 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -129.783872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.783872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.783872 (E_RNA) where: Base-Base interactions energy: -39.982 where: short stacking energy: -24.792 Base-Backbone interact. energy: -0.599 local terms energy: -89.203210 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: 0.892 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -574.913568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.913568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.913568 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.003 local terms energy: -164.010581 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -27.522 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -553.948722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.948722 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.033 local terms energy: -150.574574 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -552.174389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.174389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.174389 (E_RNA) where: Base-Base interactions energy: -393.337 where: short stacking energy: -151.923 Base-Backbone interact. energy: -0.134 local terms energy: -158.703841 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -537.032060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.032060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.032060 (E_RNA) where: Base-Base interactions energy: -382.255 where: short stacking energy: -143.806 Base-Backbone interact. energy: -0.019 local terms energy: -154.757575 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -19.887 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: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -533.032478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.032478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.032478 (E_RNA) where: Base-Base interactions energy: -371.500 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.596 local terms energy: -160.936912 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -519.198460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.198460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.198460 (E_RNA) where: Base-Base interactions energy: -376.130 where: short stacking energy: -142.120 Base-Backbone interact. energy: -0.002 local terms energy: -143.065912 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -44.849 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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -472.066880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.066880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.066880 (E_RNA) where: Base-Base interactions energy: -340.137 where: short stacking energy: -126.374 Base-Backbone interact. energy: 0.854 local terms energy: -132.783455 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -278.750024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.750024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.750024 (E_RNA) where: Base-Base interactions energy: -171.074 where: short stacking energy: -84.611 Base-Backbone interact. energy: -0.131 local terms energy: -107.545180 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -337.477480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.477480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.477480 (E_RNA) where: Base-Base interactions energy: -222.113 where: short stacking energy: -88.911 Base-Backbone interact. energy: -0.378 local terms energy: -114.986299 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -27.814 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: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -166.480323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.480323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.480323 (E_RNA) where: Base-Base interactions energy: -81.566 where: short stacking energy: -34.807 Base-Backbone interact. energy: -1.037 local terms energy: -83.876761 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: 1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -553.456228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.456228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.456228 (E_RNA) where: Base-Base interactions energy: -387.437 where: short stacking energy: -153.381 Base-Backbone interact. energy: -0.632 local terms energy: -165.386739 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -46.360 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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -562.166447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.166447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.166447 (E_RNA) where: Base-Base interactions energy: -402.851 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.291 local terms energy: -159.023871 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -549.082687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.082687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.082687 (E_RNA) where: Base-Base interactions energy: -397.103 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.163 local terms energy: -151.816869 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -550.613285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.613285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.613285 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.003 local terms energy: -167.512165 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -528.424840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.424840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.424840 (E_RNA) where: Base-Base interactions energy: -381.213 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.006 local terms energy: -147.206256 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -515.184368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.184368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.184368 (E_RNA) where: Base-Base interactions energy: -372.245 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.007 local terms energy: -142.932366 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -463.692991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.692991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.692991 (E_RNA) where: Base-Base interactions energy: -342.594 where: short stacking energy: -121.973 Base-Backbone interact. energy: 5.532 local terms energy: -126.631746 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -38.977 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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -265.631737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.631737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.631737 (E_RNA) where: Base-Base interactions energy: -185.211 where: short stacking energy: -80.891 Base-Backbone interact. energy: -0.209 local terms energy: -80.211613 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -13.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -310.605578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.605578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.605578 (E_RNA) where: Base-Base interactions energy: -206.224 where: short stacking energy: -83.948 Base-Backbone interact. energy: -1.006 local terms energy: -103.792223 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -133.915336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.915336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.915336 (E_RNA) where: Base-Base interactions energy: -42.917 where: short stacking energy: -40.801 Base-Backbone interact. energy: -1.026 local terms energy: -91.669312 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -568.659331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.659331 (E_RNA) where: Base-Base interactions energy: -404.466 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.011 local terms energy: -164.182369 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -559.766870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.766870 (E_RNA) where: Base-Base interactions energy: -398.375 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.001 local terms energy: -161.390501 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -547.997965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.997965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.997965 (E_RNA) where: Base-Base interactions energy: -402.749 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.292 local terms energy: -144.957205 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.379 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: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -540.463014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.463014 (E_RNA) where: Base-Base interactions energy: -391.541 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.100 local terms energy: -148.821571 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -537.869621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.869621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.869621 (E_RNA) where: Base-Base interactions energy: -382.001 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.253 local terms energy: -155.614948 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.905 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -542.739616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.739616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.739616 (E_RNA) where: Base-Base interactions energy: -392.185 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.007 local terms energy: -150.547285 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -446.456043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.456043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.456043 (E_RNA) where: Base-Base interactions energy: -322.875 where: short stacking energy: -122.470 Base-Backbone interact. energy: 0.532 local terms energy: -124.258987 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -335.507172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.507172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.507172 (E_RNA) where: Base-Base interactions energy: -225.236 where: short stacking energy: -95.277 Base-Backbone interact. energy: -0.619 local terms energy: -109.652775 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -23.609 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: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -251.591048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.591048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.591048 (E_RNA) where: Base-Base interactions energy: -169.027 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.204 local terms energy: -82.359637 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -6.562 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: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -136.582305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.582305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.582305 (E_RNA) where: Base-Base interactions energy: -49.132 where: short stacking energy: -28.070 Base-Backbone interact. energy: -0.245 local terms energy: -87.205097 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -567.056210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.056210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056210 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.004 local terms energy: -160.796011 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -561.005376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.005376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.005376 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.009 local terms energy: -164.162555 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -550.159324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.159324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.159324 (E_RNA) where: Base-Base interactions energy: -398.998 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.213 local terms energy: -150.947767 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -544.424884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.424884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.424884 (E_RNA) where: Base-Base interactions energy: -393.579 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.001 local terms energy: -150.844656 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -524.120611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.120611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.120611 (E_RNA) where: Base-Base interactions energy: -383.183 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.046 local terms energy: -141.798239 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -526.155711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.155711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.155711 (E_RNA) where: Base-Base interactions energy: -377.353 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.018 local terms energy: -148.785257 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -440.795575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.795575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.795575 (E_RNA) where: Base-Base interactions energy: -321.467 where: short stacking energy: -116.392 Base-Backbone interact. energy: -0.062 local terms energy: -119.267201 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -18.146 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: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -322.017635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.017635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.017635 (E_RNA) where: Base-Base interactions energy: -207.318 where: short stacking energy: -89.597 Base-Backbone interact. energy: -1.579 local terms energy: -113.622232 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -256.683083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.683083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.683083 (E_RNA) where: Base-Base interactions energy: -159.026 where: short stacking energy: -65.512 Base-Backbone interact. energy: -0.676 local terms energy: -96.981694 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -136.683701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.683701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.683701 (E_RNA) where: Base-Base interactions energy: -65.424 where: short stacking energy: -41.943 Base-Backbone interact. energy: -0.807 local terms energy: -70.452995 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: 2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -560.761466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.761466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.761466 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.001 local terms energy: -155.272612 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -559.772095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772095 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.010 local terms energy: -160.246881 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -553.957788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.957788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.957788 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.001 local terms energy: -157.214746 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -538.671104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.671104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.671104 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.007 local terms energy: -147.847104 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -538.277931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.277931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.277931 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.004 local terms energy: -139.215261 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -525.252487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.252487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.252487 (E_RNA) where: Base-Base interactions energy: -381.614 where: short stacking energy: -149.253 Base-Backbone interact. energy: -0.296 local terms energy: -144.120397 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.085 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: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -463.593709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.593709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.593709 (E_RNA) where: Base-Base interactions energy: -337.249 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.661 local terms energy: -125.682994 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -32.666 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -366.760890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.760890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.760890 (E_RNA) where: Base-Base interactions energy: -232.564 where: short stacking energy: -112.448 Base-Backbone interact. energy: 0.392 local terms energy: -134.588273 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -29.327 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -232.836153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.836153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.836153 (E_RNA) where: Base-Base interactions energy: -149.629 where: short stacking energy: -64.998 Base-Backbone interact. energy: -0.236 local terms energy: -82.971182 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -12.321 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: 229 Temperature: 1.350000 Total energy: -131.822197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.822197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.822197 (E_RNA) where: Base-Base interactions energy: -52.707 where: short stacking energy: -39.086 Base-Backbone interact. energy: -1.204 local terms energy: -77.911433 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: 2.955 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -567.194321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.194321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.194321 (E_RNA) where: Base-Base interactions energy: -405.487 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.017 local terms energy: -161.689791 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -558.752488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.752488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.752488 (E_RNA) where: Base-Base interactions energy: -399.688 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.062 local terms energy: -159.002653 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -46.618 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -547.602654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.602654 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.011 local terms energy: -152.735084 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -538.240036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.240036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.240036 (E_RNA) where: Base-Base interactions energy: -386.721 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.001 local terms energy: -151.517719 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.415 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: 230 Temperature: 1.100000 Total energy: -532.184798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.184798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.184798 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -142.179 Base-Backbone interact. energy: -0.002 local terms energy: -145.408991 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -40.608 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: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -517.708400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.708400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.708400 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.009 local terms energy: -135.696477 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -463.505375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.505375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.505375 (E_RNA) where: Base-Base interactions energy: -325.255 where: short stacking energy: -121.581 Base-Backbone interact. energy: -0.509 local terms energy: -137.741335 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -36.847 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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -371.332909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.332909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.332909 (E_RNA) where: Base-Base interactions energy: -252.065 where: short stacking energy: -89.648 Base-Backbone interact. energy: 0.037 local terms energy: -119.304137 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -254.370896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.370896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.370896 (E_RNA) where: Base-Base interactions energy: -148.810 where: short stacking energy: -69.647 Base-Backbone interact. energy: -0.425 local terms energy: -105.135947 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -12.307 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: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -126.009290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.009290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.009290 (E_RNA) where: Base-Base interactions energy: -56.426 where: short stacking energy: -37.604 Base-Backbone interact. energy: -0.614 local terms energy: -68.968955 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -574.322576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.322576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.322576 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.041 local terms energy: -164.223339 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -48.147 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -552.784036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.784036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.784036 (E_RNA) where: Base-Base interactions energy: -397.102 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.010 local terms energy: -155.671934 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -543.294133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.294133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.294133 (E_RNA) where: Base-Base interactions energy: -382.172 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.039 local terms energy: -161.083260 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -24.689 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -529.779240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.779240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.779240 (E_RNA) where: Base-Base interactions energy: -377.062 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.112 local terms energy: -152.605493 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -531.600299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.600299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.600299 (E_RNA) where: Base-Base interactions energy: -379.879 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.840 local terms energy: -150.881323 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -20.817 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: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -503.731303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.731303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.731303 (E_RNA) where: Base-Base interactions energy: -371.252 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.759 local terms energy: -131.720433 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -455.209904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.209904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.209904 (E_RNA) where: Base-Base interactions energy: -326.139 where: short stacking energy: -119.478 Base-Backbone interact. energy: -1.672 local terms energy: -128.627330 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -367.260711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.260711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.260711 (E_RNA) where: Base-Base interactions energy: -254.575 where: short stacking energy: -99.809 Base-Backbone interact. energy: -0.361 local terms energy: -112.325080 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -258.761776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.761776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.761776 (E_RNA) where: Base-Base interactions energy: -161.741 where: short stacking energy: -74.493 Base-Backbone interact. energy: -0.178 local terms energy: -96.843005 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -13.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -145.649884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.649884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.649884 (E_RNA) where: Base-Base interactions energy: -65.318 where: short stacking energy: -33.989 Base-Backbone interact. energy: -0.598 local terms energy: -79.859958 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -558.880690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.880690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.880690 (E_RNA) where: Base-Base interactions energy: -393.662 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.043 local terms energy: -165.176263 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.764 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: 232 Temperature: 0.950000 Total energy: -564.410827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.410827 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.167 local terms energy: -158.474191 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -25.274 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: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -549.698738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.698738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698738 (E_RNA) where: Base-Base interactions energy: -390.519 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.053 local terms energy: -159.387917 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -538.273779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.273779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.273779 (E_RNA) where: Base-Base interactions energy: -387.619 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.037 local terms energy: -150.617500 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -525.135503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.135503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.135503 (E_RNA) where: Base-Base interactions energy: -377.237 where: short stacking energy: -151.543 Base-Backbone interact. energy: 2.566 local terms energy: -150.493369 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -518.863312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.863312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.863312 (E_RNA) where: Base-Base interactions energy: -382.104 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.222 local terms energy: -136.537271 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -447.176695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.176695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.176695 (E_RNA) where: Base-Base interactions energy: -318.471 where: short stacking energy: -116.802 Base-Backbone interact. energy: -0.455 local terms energy: -128.645971 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -343.353300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.353300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.353300 (E_RNA) where: Base-Base interactions energy: -224.401 where: short stacking energy: -94.789 Base-Backbone interact. energy: -1.258 local terms energy: -117.762415 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -260.764188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.764188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.764188 (E_RNA) where: Base-Base interactions energy: -160.941 where: short stacking energy: -80.312 Base-Backbone interact. energy: 1.002 local terms energy: -100.824342 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -10.238 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: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -121.007624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.007624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.007624 (E_RNA) where: Base-Base interactions energy: -46.971 where: short stacking energy: -24.785 Base-Backbone interact. energy: 0.866 local terms energy: -74.902615 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -7.144 flat angles P-C4'-P energy: -12.957 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: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -566.924683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.924683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.924683 (E_RNA) where: Base-Base interactions energy: -403.971 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.122 local terms energy: -162.832020 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -25.735 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: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -556.643238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.643238 (E_RNA) where: Base-Base interactions energy: -406.002 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.164 local terms energy: -150.773579 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -554.820793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.820793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.820793 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.000 local terms energy: -158.762832 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.575 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: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -544.132168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.132168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.132168 (E_RNA) where: Base-Base interactions energy: -388.896 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.003 local terms energy: -155.233357 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -540.842235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.842235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.842235 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.126 local terms energy: -153.808569 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -527.810755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.810755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.810755 (E_RNA) where: Base-Base interactions energy: -380.939 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.005 local terms energy: -146.866563 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -448.616074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.616074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.616074 (E_RNA) where: Base-Base interactions energy: -322.888 where: short stacking energy: -123.018 Base-Backbone interact. energy: -0.549 local terms energy: -125.178926 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -273.594722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.594722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.594722 (E_RNA) where: Base-Base interactions energy: -170.430 where: short stacking energy: -80.907 Base-Backbone interact. energy: -1.109 local terms energy: -102.054884 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -14.620 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: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -324.564762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.564762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.564762 (E_RNA) where: Base-Base interactions energy: -224.272 where: short stacking energy: -92.777 Base-Backbone interact. energy: 0.757 local terms energy: -101.049398 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -18.189 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -135.555300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.555300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.555300 (E_RNA) where: Base-Base interactions energy: -50.195 where: short stacking energy: -29.582 Base-Backbone interact. energy: -0.524 local terms energy: -85.404350 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: 3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -571.616091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.616091 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.004 local terms energy: -168.221628 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -51.351 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: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -563.413359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.413359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.413359 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.010 local terms energy: -157.627177 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -24.616 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: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -556.011560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.011560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.011560 (E_RNA) where: Base-Base interactions energy: -392.557 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.211 local terms energy: -163.243134 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -24.897 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -552.667110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.667110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.667110 (E_RNA) where: Base-Base interactions energy: -397.793 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.002 local terms energy: -154.872010 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -529.145854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.145854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.145854 (E_RNA) where: Base-Base interactions energy: -381.634 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.001 local terms energy: -147.510010 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -531.615055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.615055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.615055 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.123 local terms energy: -146.533058 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.782 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: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -478.941059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.941059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.941059 (E_RNA) where: Base-Base interactions energy: -339.725 where: short stacking energy: -135.205 Base-Backbone interact. energy: 0.449 local terms energy: -139.665227 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -261.160130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.160130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.160130 (E_RNA) where: Base-Base interactions energy: -159.864 where: short stacking energy: -69.654 Base-Backbone interact. energy: -0.152 local terms energy: -103.725577 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -320.542037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.542037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.542037 (E_RNA) where: Base-Base interactions energy: -219.017 where: short stacking energy: -86.285 Base-Backbone interact. energy: -0.283 local terms energy: -102.179183 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -117.272613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.272613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.272613 (E_RNA) where: Base-Base interactions energy: -31.404 where: short stacking energy: -27.696 Base-Backbone interact. energy: 1.086 local terms energy: -86.954306 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -0.872 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: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -561.760834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.760834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.760834 (E_RNA) where: Base-Base interactions energy: -405.080 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.003 local terms energy: -156.678681 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -561.439204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.439204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.439204 (E_RNA) where: Base-Base interactions energy: -405.666 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.008 local terms energy: -155.765011 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.504 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: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -549.399117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.399117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.399117 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.071 local terms energy: -160.001566 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -549.089394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.089394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089394 (E_RNA) where: Base-Base interactions energy: -393.787 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.175 local terms energy: -155.127844 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -519.815483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.815483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.815483 (E_RNA) where: Base-Base interactions energy: -382.990 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.016 local terms energy: -136.809564 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -542.656012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.656012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.656012 (E_RNA) where: Base-Base interactions energy: -394.179 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.016 local terms energy: -148.461440 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -477.310936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.310936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.310936 (E_RNA) where: Base-Base interactions energy: -356.425 where: short stacking energy: -130.473 Base-Backbone interact. energy: -1.334 local terms energy: -119.551967 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -329.073359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.073359 (E_RNA) where: Base-Base interactions energy: -219.277 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.320 local terms energy: -109.476736 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -26.771 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -257.837878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.837878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.837878 (E_RNA) where: Base-Base interactions energy: -159.965 where: short stacking energy: -71.866 Base-Backbone interact. energy: -0.670 local terms energy: -97.448599 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -124.710776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.710776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.710776 (E_RNA) where: Base-Base interactions energy: -41.514 where: short stacking energy: -25.363 Base-Backbone interact. energy: 1.359 local terms energy: -84.555414 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -19.099 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: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -563.527989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.527989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.527989 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.000 local terms energy: -153.905970 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -552.942787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.942787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.942787 (E_RNA) where: Base-Base interactions energy: -393.269 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.001 local terms energy: -159.672842 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -556.565009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.565009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565009 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.001 local terms energy: -162.286933 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -537.639449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.639449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.639449 (E_RNA) where: Base-Base interactions energy: -387.155 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.003 local terms energy: -151.135951 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -527.170234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.170234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.170234 (E_RNA) where: Base-Base interactions energy: -378.637 where: short stacking energy: -145.576 Base-Backbone interact. energy: -0.122 local terms energy: -148.424349 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -515.307648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.307648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.307648 (E_RNA) where: Base-Base interactions energy: -379.869 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.037 local terms energy: -135.401460 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -460.262821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.262821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.262821 (E_RNA) where: Base-Base interactions energy: -320.674 where: short stacking energy: -119.659 Base-Backbone interact. energy: -0.711 local terms energy: -138.877101 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -32.758 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: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -327.955751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.955751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.955751 (E_RNA) where: Base-Base interactions energy: -216.494 where: short stacking energy: -84.206 Base-Backbone interact. energy: 0.506 local terms energy: -111.968200 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -245.802075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.802075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.802075 (E_RNA) where: Base-Base interactions energy: -153.759 where: short stacking energy: -69.103 Base-Backbone interact. energy: 1.002 local terms energy: -93.044897 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -124.667627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.667627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.667627 (E_RNA) where: Base-Base interactions energy: -39.330 where: short stacking energy: -37.403 Base-Backbone interact. energy: -0.241 local terms energy: -85.096286 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -568.794905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.794905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794905 (E_RNA) where: Base-Base interactions energy: -401.446 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.330 local terms energy: -167.018892 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -562.347112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.347112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.347112 (E_RNA) where: Base-Base interactions energy: -398.986 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.006 local terms energy: -163.355636 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -22.978 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: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -555.983812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.983812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.983812 (E_RNA) where: Base-Base interactions energy: -392.957 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.448 local terms energy: -162.579306 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -27.024 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: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -536.896017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.896017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.896017 (E_RNA) where: Base-Base interactions energy: -385.862 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.136 local terms energy: -150.898139 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -12.172 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -533.231736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.231736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.231736 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.009 local terms energy: -147.540616 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -528.617833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.617833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.617833 (E_RNA) where: Base-Base interactions energy: -379.038 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.042 local terms energy: -149.537899 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -455.142134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.142134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.142134 (E_RNA) where: Base-Base interactions energy: -333.263 where: short stacking energy: -129.720 Base-Backbone interact. energy: -0.732 local terms energy: -121.147068 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -33.741 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: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -351.540763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.540763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.540763 (E_RNA) where: Base-Base interactions energy: -229.849 where: short stacking energy: -95.234 Base-Backbone interact. energy: -0.294 local terms energy: -121.671856 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -241.473328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.473328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.473328 (E_RNA) where: Base-Base interactions energy: -139.882 where: short stacking energy: -76.376 Base-Backbone interact. energy: 0.432 local terms energy: -102.023030 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -9.784 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: 237 Temperature: 1.350000 Total energy: -129.549841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.549841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.549841 (E_RNA) where: Base-Base interactions energy: -44.333 where: short stacking energy: -30.832 Base-Backbone interact. energy: -0.517 local terms energy: -84.700470 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: 2.862 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: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -569.013486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.013486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013486 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.124 local terms energy: -167.619816 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -566.847841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.847841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.847841 (E_RNA) where: Base-Base interactions energy: -410.728 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.007 local terms energy: -156.112730 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -24.771 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: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -556.357630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.357630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.357630 (E_RNA) where: Base-Base interactions energy: -399.197 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.001 local terms energy: -157.160037 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -540.762689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.762689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.762689 (E_RNA) where: Base-Base interactions energy: -387.377 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.007 local terms energy: -153.378968 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -22.329 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: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -551.402388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402388 (E_RNA) where: Base-Base interactions energy: -390.717 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.012 local terms energy: -160.673402 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -51.334 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: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -536.777819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.777819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.777819 (E_RNA) where: Base-Base interactions energy: -384.371 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.519 local terms energy: -151.887892 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -426.057739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.057739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.057739 (E_RNA) where: Base-Base interactions energy: -299.310 where: short stacking energy: -111.526 Base-Backbone interact. energy: -0.384 local terms energy: -126.363541 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -363.177784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.177784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.177784 (E_RNA) where: Base-Base interactions energy: -254.829 where: short stacking energy: -101.686 Base-Backbone interact. energy: -0.149 local terms energy: -109.130743 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -236.283528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.283528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.283528 (E_RNA) where: Base-Base interactions energy: -135.469 where: short stacking energy: -70.578 Base-Backbone interact. energy: -0.336 local terms energy: -100.478321 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -10.503 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: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -139.340952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.340952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.340952 (E_RNA) where: Base-Base interactions energy: -56.444 where: short stacking energy: -51.882 Base-Backbone interact. energy: -0.388 local terms energy: -82.508815 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -575.494065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.494065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.494065 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.046 local terms energy: -175.029275 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.656 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: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -565.813100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.813100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.813100 (E_RNA) where: Base-Base interactions energy: -397.461 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.001 local terms energy: -168.350660 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -569.339209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.339209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339209 (E_RNA) where: Base-Base interactions energy: -402.019 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.002 local terms energy: -167.317895 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -26.223 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: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -540.592800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.592800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.592800 (E_RNA) where: Base-Base interactions energy: -395.032 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.002 local terms energy: -145.557923 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -547.788791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.788791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.788791 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.001 local terms energy: -151.576856 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -530.969340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.969340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.969340 (E_RNA) where: Base-Base interactions energy: -389.474 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.005 local terms energy: -141.490139 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -446.886480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.886480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.886480 (E_RNA) where: Base-Base interactions energy: -306.898 where: short stacking energy: -123.117 Base-Backbone interact. energy: -0.043 local terms energy: -139.945492 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -18.795 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: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -338.682901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.682901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.682901 (E_RNA) where: Base-Base interactions energy: -231.908 where: short stacking energy: -88.470 Base-Backbone interact. energy: -0.064 local terms energy: -107.644298 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -272.690439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.690439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.690439 (E_RNA) where: Base-Base interactions energy: -179.145 where: short stacking energy: -73.668 Base-Backbone interact. energy: -0.122 local terms energy: -93.423039 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -127.085662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.085662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.085662 (E_RNA) where: Base-Base interactions energy: -58.329 where: short stacking energy: -42.829 Base-Backbone interact. energy: 4.723 local terms energy: -73.805449 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -574.737282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.737282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.737282 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.001 local terms energy: -168.883831 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -52.600 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: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -553.531032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.531032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.531032 (E_RNA) where: Base-Base interactions energy: -395.371 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.212 local terms energy: -157.948825 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.292 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: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -568.244986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.244986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.244986 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.000 local terms energy: -162.957429 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -25.127 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: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -535.758133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.758133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.758133 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -145.787 Base-Backbone interact. energy: 1.835 local terms energy: -153.697759 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -541.296239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.296239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.296239 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.002 local terms energy: -151.538356 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -539.264076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.264076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.264076 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.002 local terms energy: -151.421878 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -457.267374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.267374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.267374 (E_RNA) where: Base-Base interactions energy: -321.637 where: short stacking energy: -120.091 Base-Backbone interact. energy: 0.850 local terms energy: -136.480588 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -29.318 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: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -340.081014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.081014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.081014 (E_RNA) where: Base-Base interactions energy: -215.505 where: short stacking energy: -90.818 Base-Backbone interact. energy: -0.820 local terms energy: -123.756141 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -15.828 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: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -274.813847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.813847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.813847 (E_RNA) where: Base-Base interactions energy: -182.033 where: short stacking energy: -64.720 Base-Backbone interact. energy: -1.416 local terms energy: -91.365287 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -16.553 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: 240 Temperature: 1.350000 Total energy: -127.334458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.334458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.334458 (E_RNA) where: Base-Base interactions energy: -40.326 where: short stacking energy: -33.885 Base-Backbone interact. energy: 1.329 local terms energy: -88.338028 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -573.917812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.917812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.917812 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.001 local terms energy: -160.055106 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -563.352278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.352278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352278 (E_RNA) where: Base-Base interactions energy: -409.184 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.005 local terms energy: -154.163281 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -550.661655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.661655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.661655 (E_RNA) where: Base-Base interactions energy: -404.177 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.001 local terms energy: -146.484504 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -24.234 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -528.965857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.965857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.965857 (E_RNA) where: Base-Base interactions energy: -387.320 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.306 local terms energy: -142.475574 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -529.404900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.404900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.404900 (E_RNA) where: Base-Base interactions energy: -379.674 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.001 local terms energy: -149.730034 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -526.882532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.882532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.882532 (E_RNA) where: Base-Base interactions energy: -390.424 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.489 local terms energy: -135.969751 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -467.535084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.535084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.535084 (E_RNA) where: Base-Base interactions energy: -333.160 where: short stacking energy: -123.699 Base-Backbone interact. energy: -1.093 local terms energy: -133.282311 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -314.418934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.418934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.418934 (E_RNA) where: Base-Base interactions energy: -201.378 where: short stacking energy: -90.255 Base-Backbone interact. energy: -2.454 local terms energy: -110.689007 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -290.556133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.556133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.556133 (E_RNA) where: Base-Base interactions energy: -195.027 where: short stacking energy: -70.771 Base-Backbone interact. energy: -0.583 local terms energy: -94.945371 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -137.210229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.210229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.210229 (E_RNA) where: Base-Base interactions energy: -50.874 where: short stacking energy: -44.401 Base-Backbone interact. energy: -0.036 local terms energy: -86.299516 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -3.045 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: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -579.116054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.116054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.116054 (E_RNA) where: Base-Base interactions energy: -419.069 where: short stacking energy: -169.248 Base-Backbone interact. energy: 0.263 local terms energy: -160.310401 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -49.819 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -547.614251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.614251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.614251 (E_RNA) where: Base-Base interactions energy: -390.165 where: short stacking energy: -150.633 Base-Backbone interact. energy: -0.010 local terms energy: -157.438556 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -549.033627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.033627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.033627 (E_RNA) where: Base-Base interactions energy: -392.066 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.215 local terms energy: -156.752826 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -521.058798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.058798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.058798 (E_RNA) where: Base-Base interactions energy: -376.205 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.084 local terms energy: -144.769859 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -532.714912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.714912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.714912 (E_RNA) where: Base-Base interactions energy: -383.759 where: short stacking energy: -144.275 Base-Backbone interact. energy: -0.158 local terms energy: -148.797597 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -529.670991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.670991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.670991 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.001 local terms energy: -142.425905 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -462.216363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.216363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.216363 (E_RNA) where: Base-Base interactions energy: -324.701 where: short stacking energy: -129.752 Base-Backbone interact. energy: -0.176 local terms energy: -138.631035 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -331.435931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.435931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.435931 (E_RNA) where: Base-Base interactions energy: -224.723 where: short stacking energy: -97.427 Base-Backbone interact. energy: -1.045 local terms energy: -105.667805 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -293.197379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.197379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.197379 (E_RNA) where: Base-Base interactions energy: -195.108 where: short stacking energy: -81.564 Base-Backbone interact. energy: -0.561 local terms energy: -97.528619 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -129.123099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.123099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.123099 (E_RNA) where: Base-Base interactions energy: -35.660 where: short stacking energy: -26.882 Base-Backbone interact. energy: -0.412 local terms energy: -93.637918 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -569.363747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363747 (E_RNA) where: Base-Base interactions energy: -402.600 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.045 local terms energy: -166.718498 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.627 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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -561.961859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.961859 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.001 local terms energy: -161.699479 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 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: -387.172 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.001 local terms energy: -165.104659 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.776 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: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -547.963625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.963625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.963625 (E_RNA) where: Base-Base interactions energy: -392.313 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.001 local terms energy: -155.649938 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -532.258212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.258212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.258212 (E_RNA) where: Base-Base interactions energy: -374.017 where: short stacking energy: -150.636 Base-Backbone interact. energy: 2.039 local terms energy: -160.280453 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -521.385278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.385278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.385278 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.002 local terms energy: -120.886563 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -16.632 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: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -453.000889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.000889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.000889 (E_RNA) where: Base-Base interactions energy: -330.515 where: short stacking energy: -123.695 Base-Backbone interact. energy: -1.220 local terms energy: -123.400973 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -338.791054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.791054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.791054 (E_RNA) where: Base-Base interactions energy: -227.520 where: short stacking energy: -99.591 Base-Backbone interact. energy: -0.307 local terms energy: -111.864722 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -272.673182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.673182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.673182 (E_RNA) where: Base-Base interactions energy: -176.469 where: short stacking energy: -72.972 Base-Backbone interact. energy: 0.347 local terms energy: -96.550785 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -9.361 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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -132.380470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.380470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.380470 (E_RNA) where: Base-Base interactions energy: -41.197 where: short stacking energy: -40.407 Base-Backbone interact. energy: 0.238 local terms energy: -91.920236 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -573.922572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.922572 (E_RNA) where: Base-Base interactions energy: -399.276 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.000 local terms energy: -174.646330 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -558.956102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.956102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.956102 (E_RNA) where: Base-Base interactions energy: -393.645 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.005 local terms energy: -165.306255 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -567.255355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.255355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.255355 (E_RNA) where: Base-Base interactions energy: -407.802 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.021 local terms energy: -159.432323 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -552.377098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.377098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.377098 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.057 local terms energy: -160.733361 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -540.004683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.004683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.004683 (E_RNA) where: Base-Base interactions energy: -391.709 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.012 local terms energy: -148.283470 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -529.369836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.369836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.369836 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.127 local terms energy: -144.900386 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -469.566008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.566008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.566008 (E_RNA) where: Base-Base interactions energy: -340.641 where: short stacking energy: -125.450 Base-Backbone interact. energy: -0.165 local terms energy: -128.759919 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -336.727798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.727798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.727798 (E_RNA) where: Base-Base interactions energy: -233.395 where: short stacking energy: -93.885 Base-Backbone interact. energy: 2.146 local terms energy: -105.478896 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -257.838048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.838048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.838048 (E_RNA) where: Base-Base interactions energy: -177.381 where: short stacking energy: -69.689 Base-Backbone interact. energy: 0.767 local terms energy: -81.224512 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -120.795976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.795976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.795976 (E_RNA) where: Base-Base interactions energy: -44.735 where: short stacking energy: -35.889 Base-Backbone interact. energy: 0.257 local terms energy: -76.317796 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: 3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -572.778679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.778679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.778679 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.136 local terms energy: -166.300574 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -48.945 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: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -578.071593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.071593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.071593 (E_RNA) where: Base-Base interactions energy: -409.762 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.002 local terms energy: -169.262967 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -53.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -566.027289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.027289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027289 (E_RNA) where: Base-Base interactions energy: -405.766 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.004 local terms energy: -160.257286 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -537.919396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.919396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.919396 (E_RNA) where: Base-Base interactions energy: -392.035 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.014 local terms energy: -145.870784 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.481 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: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -536.791490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.791490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.791490 (E_RNA) where: Base-Base interactions energy: -386.700 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.010 local terms energy: -150.081864 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -526.628293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.628293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.628293 (E_RNA) where: Base-Base interactions energy: -373.817 where: short stacking energy: -145.550 Base-Backbone interact. energy: -0.416 local terms energy: -152.395396 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -467.436087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.436087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.436087 (E_RNA) where: Base-Base interactions energy: -346.426 where: short stacking energy: -130.236 Base-Backbone interact. energy: 4.543 local terms energy: -125.552578 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.876 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: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -319.266354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.266354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.266354 (E_RNA) where: Base-Base interactions energy: -210.551 where: short stacking energy: -85.523 Base-Backbone interact. energy: -0.350 local terms energy: -108.364481 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -282.443323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.443323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.443323 (E_RNA) where: Base-Base interactions energy: -186.320 where: short stacking energy: -64.794 Base-Backbone interact. energy: 0.347 local terms energy: -96.470995 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -125.837293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.837293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.837293 (E_RNA) where: Base-Base interactions energy: -42.019 where: short stacking energy: -34.013 Base-Backbone interact. energy: -0.713 local terms energy: -83.105245 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -1.770 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: 246 Temperature: 0.900000 Total energy: -572.068358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.068358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068358 (E_RNA) where: Base-Base interactions energy: -409.765 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.002 local terms energy: -162.302094 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -562.490510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.490510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.490510 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.009 local terms energy: -167.475302 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.805 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -563.912516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.912516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.912516 (E_RNA) where: Base-Base interactions energy: -403.640 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.004 local terms energy: -160.268589 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -509.713970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.713970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.713970 (E_RNA) where: Base-Base interactions energy: -363.033 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.426 local terms energy: -146.255122 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -535.930513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.930513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.930513 (E_RNA) where: Base-Base interactions energy: -392.648 where: short stacking energy: -157.326 Base-Backbone interact. energy: 1.847 local terms energy: -145.129644 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -45.702 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: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -521.790630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.790630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.790630 (E_RNA) where: Base-Base interactions energy: -372.930 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.002 local terms energy: -148.859052 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -482.345489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.345489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.345489 (E_RNA) where: Base-Base interactions energy: -345.213 where: short stacking energy: -139.192 Base-Backbone interact. energy: -1.110 local terms energy: -136.022881 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -332.672986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.672986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.672986 (E_RNA) where: Base-Base interactions energy: -207.995 where: short stacking energy: -93.709 Base-Backbone interact. energy: -1.475 local terms energy: -123.203032 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -20.519 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -263.564259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.564259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.564259 (E_RNA) where: Base-Base interactions energy: -159.042 where: short stacking energy: -73.512 Base-Backbone interact. energy: -0.623 local terms energy: -103.899262 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -124.015096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.015096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.015096 (E_RNA) where: Base-Base interactions energy: -45.049 where: short stacking energy: -40.017 Base-Backbone interact. energy: 0.570 local terms energy: -80.542467 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: 5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -566.720200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.720200 (E_RNA) where: Base-Base interactions energy: -399.857 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.006 local terms energy: -166.856603 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -51.948 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -563.836401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.836401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.836401 (E_RNA) where: Base-Base interactions energy: -396.703 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.031 local terms energy: -167.102376 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -561.188837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.188837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188837 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.025 local terms energy: -165.162475 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -551.810173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.810173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.810173 (E_RNA) where: Base-Base interactions energy: -397.563 where: short stacking energy: -154.502 Base-Backbone interact. energy: 1.014 local terms energy: -155.260454 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -516.775790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.775790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.775790 (E_RNA) where: Base-Base interactions energy: -365.170 where: short stacking energy: -137.946 Base-Backbone interact. energy: 0.382 local terms energy: -151.988162 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -526.312458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.312458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.312458 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.091 local terms energy: -138.257259 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -454.840217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.840217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.840217 (E_RNA) where: Base-Base interactions energy: -329.985 where: short stacking energy: -126.341 Base-Backbone interact. energy: -0.632 local terms energy: -124.521938 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -17.810 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: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -334.738466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.738466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.738466 (E_RNA) where: Base-Base interactions energy: -226.385 where: short stacking energy: -99.928 Base-Backbone interact. energy: -0.233 local terms energy: -108.121194 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -268.638516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.638516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.638516 (E_RNA) where: Base-Base interactions energy: -167.019 where: short stacking energy: -73.356 Base-Backbone interact. energy: -0.870 local terms energy: -100.749439 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -128.905285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.905285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.905285 (E_RNA) where: Base-Base interactions energy: -67.872 where: short stacking energy: -38.881 Base-Backbone interact. energy: -1.008 local terms energy: -60.024724 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -4.093 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -579.924282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.924282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.924282 (E_RNA) where: Base-Base interactions energy: -411.972 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.042 local terms energy: -167.910364 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -561.349627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.349627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.349627 (E_RNA) where: Base-Base interactions energy: -404.311 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.000 local terms energy: -157.038618 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.326 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: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -553.449561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.449561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.449561 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.025 local terms energy: -159.636690 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -549.580598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.580598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.580598 (E_RNA) where: Base-Base interactions energy: -404.471 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.005 local terms energy: -145.105107 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -528.001043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.001043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.001043 (E_RNA) where: Base-Base interactions energy: -386.384 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.014 local terms energy: -141.602876 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -519.784081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.784081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.784081 (E_RNA) where: Base-Base interactions energy: -382.695 where: short stacking energy: -147.159 Base-Backbone interact. energy: 0.534 local terms energy: -137.623006 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -43.226 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -466.728213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.728213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.728213 (E_RNA) where: Base-Base interactions energy: -339.876 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.714 local terms energy: -126.138122 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -345.837595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.837595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.837595 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -96.443 Base-Backbone interact. energy: -0.406 local terms energy: -121.640272 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -248.781532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.781532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.781532 (E_RNA) where: Base-Base interactions energy: -152.195 where: short stacking energy: -71.420 Base-Backbone interact. energy: -0.174 local terms energy: -96.412313 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -11.037 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -130.364484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.364484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.364484 (E_RNA) where: Base-Base interactions energy: -47.687 where: short stacking energy: -44.310 Base-Backbone interact. energy: 0.084 local terms energy: -84.158864 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -567.675776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.675776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.675776 (E_RNA) where: Base-Base interactions energy: -411.503 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.002 local terms energy: -156.171394 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.671 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -565.001605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.001605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.001605 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.004 local terms energy: -161.268336 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -562.591771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.591771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.591771 (E_RNA) where: Base-Base interactions energy: -408.086 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.042 local terms energy: -154.464526 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -525.763775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.763775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.763775 (E_RNA) where: Base-Base interactions energy: -377.205 where: short stacking energy: -145.383 Base-Backbone interact. energy: -0.216 local terms energy: -148.342619 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -45.286 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: 249 Temperature: 1.100000 Total energy: -539.440092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.440092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.440092 (E_RNA) where: Base-Base interactions energy: -393.632 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.010 local terms energy: -145.798646 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -17.869 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: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -510.901878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.901878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.901878 (E_RNA) where: Base-Base interactions energy: -365.283 where: short stacking energy: -142.884 Base-Backbone interact. energy: -0.012 local terms energy: -145.606915 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -15.466 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -468.187581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.187581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.187581 (E_RNA) where: Base-Base interactions energy: -351.990 where: short stacking energy: -129.488 Base-Backbone interact. energy: 1.348 local terms energy: -117.546141 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -323.509421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.509421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.509421 (E_RNA) where: Base-Base interactions energy: -213.422 where: short stacking energy: -94.233 Base-Backbone interact. energy: -0.205 local terms energy: -109.882011 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -25.686 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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -244.083237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.083237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.083237 (E_RNA) where: Base-Base interactions energy: -124.919 where: short stacking energy: -60.831 Base-Backbone interact. energy: -0.695 local terms energy: -118.469706 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -8.333 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: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -122.170663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.170663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.170663 (E_RNA) where: Base-Base interactions energy: -39.644 where: short stacking energy: -34.908 Base-Backbone interact. energy: -0.335 local terms energy: -83.481839 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -575.780242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.780242 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.002 local terms energy: -172.343717 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -567.764918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.764918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.764918 (E_RNA) where: Base-Base interactions energy: -403.753 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.291 local terms energy: -163.720479 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.707 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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -545.667739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.667739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.667739 (E_RNA) where: Base-Base interactions energy: -401.419 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.031 local terms energy: -144.218130 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -536.196916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.196916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.196916 (E_RNA) where: Base-Base interactions energy: -377.442 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.169 local terms energy: -159.547937 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -525.410209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.410209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.410209 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.317 local terms energy: -147.294550 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -526.630850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.630850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.630850 (E_RNA) where: Base-Base interactions energy: -370.556 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.001 local terms energy: -156.073374 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -459.103327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.103327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.103327 (E_RNA) where: Base-Base interactions energy: -324.875 where: short stacking energy: -120.514 Base-Backbone interact. energy: -1.300 local terms energy: -132.928831 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -298.064491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.064491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.064491 (E_RNA) where: Base-Base interactions energy: -193.990 where: short stacking energy: -88.206 Base-Backbone interact. energy: -0.027 local terms energy: -104.046975 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -226.429287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.429287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.429287 (E_RNA) where: Base-Base interactions energy: -131.982 where: short stacking energy: -61.224 Base-Backbone interact. energy: 1.979 local terms energy: -96.426417 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -120.251421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.251421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.251421 (E_RNA) where: Base-Base interactions energy: -41.126 where: short stacking energy: -39.929 Base-Backbone interact. energy: -0.890 local terms energy: -85.220445 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.986 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -565.400578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.400578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.400578 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.158 local terms energy: -165.306806 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -551.041323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.041323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.041323 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.315 local terms energy: -146.503843 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -562.069460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.069460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069460 (E_RNA) where: Base-Base interactions energy: -397.039 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.048 local terms energy: -164.982119 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.175 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: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -532.584325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.584325 (E_RNA) where: Base-Base interactions energy: -388.719 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.578 local terms energy: -146.587667 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -534.643258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.643258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.643258 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -146.627 Base-Backbone interact. energy: -0.022 local terms energy: -152.646015 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -530.519680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.519680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.519680 (E_RNA) where: Base-Base interactions energy: -386.836 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.000 local terms energy: -143.682882 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -481.644167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.644167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.644167 (E_RNA) where: Base-Base interactions energy: -350.302 where: short stacking energy: -140.979 Base-Backbone interact. energy: 1.430 local terms energy: -132.771785 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -327.203539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.203539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.203539 (E_RNA) where: Base-Base interactions energy: -211.881 where: short stacking energy: -89.175 Base-Backbone interact. energy: -1.451 local terms energy: -113.871138 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -221.460159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.460159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.460159 (E_RNA) where: Base-Base interactions energy: -135.466 where: short stacking energy: -58.853 Base-Backbone interact. energy: -0.371 local terms energy: -85.623130 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -134.444677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.444677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.444677 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -37.406 Base-Backbone interact. energy: -0.500 local terms energy: -88.085448 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -13.148 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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -570.233263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.233263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.233263 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.003 local terms energy: -167.400222 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -559.640488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.640488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.640488 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.001 local terms energy: -162.865237 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -555.853449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.853449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.853449 (E_RNA) where: Base-Base interactions energy: -407.385 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.002 local terms energy: -148.466523 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -538.557962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.557962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557962 (E_RNA) where: Base-Base interactions energy: -386.708 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.030 local terms energy: -152.435814 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -27.166 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: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -537.087784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.087784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.087784 (E_RNA) where: Base-Base interactions energy: -384.383 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.001 local terms energy: -152.703329 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -525.711889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.711889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.711889 (E_RNA) where: Base-Base interactions energy: -381.250 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.473 local terms energy: -143.988752 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -443.896616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.896616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.896616 (E_RNA) where: Base-Base interactions energy: -314.801 where: short stacking energy: -128.417 Base-Backbone interact. energy: -0.422 local terms energy: -128.673273 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -342.655196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.655196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.655196 (E_RNA) where: Base-Base interactions energy: -224.514 where: short stacking energy: -90.533 Base-Backbone interact. energy: 0.026 local terms energy: -119.024072 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.180 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: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -149.634902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.634902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.634902 (E_RNA) where: Base-Base interactions energy: -65.346 where: short stacking energy: -33.992 Base-Backbone interact. energy: -0.800 local terms energy: -83.488764 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: 0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -221.927203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.927203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.927203 (E_RNA) where: Base-Base interactions energy: -124.737 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.686 local terms energy: -96.503853 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -571.101974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.101974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.101974 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.240 local terms energy: -159.324058 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -22.891 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -562.067270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.067270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.067270 (E_RNA) where: Base-Base interactions energy: -398.827 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.005 local terms energy: -163.235213 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -549.963874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.963874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.963874 (E_RNA) where: Base-Base interactions energy: -392.849 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.002 local terms energy: -157.113519 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -546.816587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.816587 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.214 local terms energy: -159.692471 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -539.612462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.612462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612462 (E_RNA) where: Base-Base interactions energy: -390.239 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.577 local terms energy: -149.774037 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -517.261391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.261391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.261391 (E_RNA) where: Base-Base interactions energy: -383.614 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.002 local terms energy: -133.646032 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -453.591835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.591835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.591835 (E_RNA) where: Base-Base interactions energy: -332.530 where: short stacking energy: -120.528 Base-Backbone interact. energy: 5.827 local terms energy: -126.889009 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -328.339972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.339972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.339972 (E_RNA) where: Base-Base interactions energy: -202.711 where: short stacking energy: -87.437 Base-Backbone interact. energy: -0.860 local terms energy: -124.768627 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -24.020 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: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -133.473109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.473109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.473109 (E_RNA) where: Base-Base interactions energy: -58.596 where: short stacking energy: -40.164 Base-Backbone interact. energy: 0.246 local terms energy: -75.122866 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: 6.391 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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -226.993448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.993448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.993448 (E_RNA) where: Base-Base interactions energy: -141.337 where: short stacking energy: -57.980 Base-Backbone interact. energy: -0.575 local terms energy: -85.108553 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -566.271617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.271617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271617 (E_RNA) where: Base-Base interactions energy: -412.861 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.007 local terms energy: -153.404068 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -49.155 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: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -548.617184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.617184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617184 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.001 local terms energy: -153.623565 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -555.784602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.784602 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.012 local terms energy: -159.751111 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -23.124 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: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -548.577723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.577723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577723 (E_RNA) where: Base-Base interactions energy: -393.867 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.065 local terms energy: -154.645456 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -21.923 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: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -541.761912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.761912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.761912 (E_RNA) where: Base-Base interactions energy: -397.836 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.016 local terms energy: -143.910043 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -530.562590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.562590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.562590 (E_RNA) where: Base-Base interactions energy: -383.432 where: short stacking energy: -148.564 Base-Backbone interact. energy: 0.073 local terms energy: -147.203524 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -474.724980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.724980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.724980 (E_RNA) where: Base-Base interactions energy: -337.387 where: short stacking energy: -129.601 Base-Backbone interact. energy: 1.772 local terms energy: -139.109634 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -338.992486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.992486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.992486 (E_RNA) where: Base-Base interactions energy: -224.694 where: short stacking energy: -98.959 Base-Backbone interact. energy: -1.036 local terms energy: -113.262449 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -238.495617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.495617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.495617 (E_RNA) where: Base-Base interactions energy: -144.951 where: short stacking energy: -78.778 Base-Backbone interact. energy: -1.003 local terms energy: -92.542367 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -11.253 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: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -134.403691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.403691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.403691 (E_RNA) where: Base-Base interactions energy: -46.221 where: short stacking energy: -31.380 Base-Backbone interact. energy: 0.703 local terms energy: -88.885530 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -570.027729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.027729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.027729 (E_RNA) where: Base-Base interactions energy: -401.825 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.001 local terms energy: -168.201750 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -26.005 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -560.788460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.788460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.788460 (E_RNA) where: Base-Base interactions energy: -395.624 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.001 local terms energy: -165.163789 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -561.728455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.728455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.728455 (E_RNA) where: Base-Base interactions energy: -398.552 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.005 local terms energy: -163.172179 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -25.922 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -559.706414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.706414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.706414 (E_RNA) where: Base-Base interactions energy: -397.119 where: short stacking energy: -155.093 Base-Backbone interact. energy: -0.419 local terms energy: -162.168272 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.915 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -542.898765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.898765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.898765 (E_RNA) where: Base-Base interactions energy: -389.683 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.001 local terms energy: -153.215074 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -539.129949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.129949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.129949 (E_RNA) where: Base-Base interactions energy: -393.314 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.001 local terms energy: -145.815096 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -25.078 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: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -454.648832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.648832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.648832 (E_RNA) where: Base-Base interactions energy: -328.305 where: short stacking energy: -122.825 Base-Backbone interact. energy: 1.497 local terms energy: -128.313084 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -19.619 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: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -324.686170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.686170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.686170 (E_RNA) where: Base-Base interactions energy: -216.044 where: short stacking energy: -87.412 Base-Backbone interact. energy: -0.521 local terms energy: -108.120561 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -253.075943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.075943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.075943 (E_RNA) where: Base-Base interactions energy: -170.851 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.300 local terms energy: -81.924827 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -5.274 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: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -134.444371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.444371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.444371 (E_RNA) where: Base-Base interactions energy: -31.210 where: short stacking energy: -30.371 Base-Backbone interact. energy: -0.590 local terms energy: -102.644055 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: 4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -568.123058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.123058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.123058 (E_RNA) where: Base-Base interactions energy: -402.194 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.054 local terms energy: -165.875126 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -559.319873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.319873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.319873 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.001 local terms energy: -160.897970 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -554.728184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.728184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.728184 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.088 local terms energy: -157.331833 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -19.926 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: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -538.162768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.162768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.162768 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.000 local terms energy: -158.147156 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -538.403993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.403993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.403993 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.002 local terms energy: -147.698984 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -517.842894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.842894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.842894 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.239 local terms energy: -138.682181 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -446.857348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.857348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.857348 (E_RNA) where: Base-Base interactions energy: -320.300 where: short stacking energy: -120.730 Base-Backbone interact. energy: -1.090 local terms energy: -125.467405 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -30.661 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -333.256570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.256570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.256570 (E_RNA) where: Base-Base interactions energy: -220.202 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.161 local terms energy: -112.893193 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -27.266 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: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -266.722046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.722046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.722046 (E_RNA) where: Base-Base interactions energy: -161.691 where: short stacking energy: -83.325 Base-Backbone interact. energy: 0.845 local terms energy: -105.875927 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -121.358299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.358299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.358299 (E_RNA) where: Base-Base interactions energy: -33.748 where: short stacking energy: -25.039 Base-Backbone interact. energy: -0.031 local terms energy: -88.396004 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: 2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -564.997261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.997261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.997261 (E_RNA) where: Base-Base interactions energy: -395.070 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.001 local terms energy: -170.237115 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -561.212442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.212442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.212442 (E_RNA) where: Base-Base interactions energy: -403.756 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.002 local terms energy: -157.454521 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -553.077398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.077398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.077398 (E_RNA) where: Base-Base interactions energy: -395.428 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.027 local terms energy: -157.622155 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -533.223761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.223761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.223761 (E_RNA) where: Base-Base interactions energy: -389.159 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.008 local terms energy: -144.056957 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -528.719482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.719482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.719482 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.014 local terms energy: -139.215950 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -46.837 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -538.635524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.635524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.635524 (E_RNA) where: Base-Base interactions energy: -389.136 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.004 local terms energy: -149.495165 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -22.385 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: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -466.249677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.249677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.249677 (E_RNA) where: Base-Base interactions energy: -340.806 where: short stacking energy: -130.587 Base-Backbone interact. energy: -1.324 local terms energy: -124.119571 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -300.251604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.251604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.251604 (E_RNA) where: Base-Base interactions energy: -189.917 where: short stacking energy: -87.336 Base-Backbone interact. energy: 0.016 local terms energy: -110.350491 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -16.343 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: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -269.343166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.343166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.343166 (E_RNA) where: Base-Base interactions energy: -171.823 where: short stacking energy: -84.476 Base-Backbone interact. energy: 0.463 local terms energy: -97.983312 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -9.630 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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -126.847738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.847738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.847738 (E_RNA) where: Base-Base interactions energy: -56.796 where: short stacking energy: -30.407 Base-Backbone interact. energy: -0.398 local terms energy: -69.654633 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: 1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -571.428498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.428498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.428498 (E_RNA) where: Base-Base interactions energy: -404.299 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.001 local terms energy: -167.128221 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -549.178145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.178145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.178145 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.388 local terms energy: -141.659634 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -22.815 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: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -551.451320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.451320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.451320 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.019 local terms energy: -158.448249 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -46.446 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -552.825195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.825195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.825195 (E_RNA) where: Base-Base interactions energy: -403.169 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.577 local terms energy: -149.079106 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -535.048927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.048927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.048927 (E_RNA) where: Base-Base interactions energy: -381.709 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.009 local terms energy: -153.331198 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -539.032293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.032293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.032293 (E_RNA) where: Base-Base interactions energy: -377.898 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.416 local terms energy: -161.348444 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -26.106 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: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -454.911162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.911162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.911162 (E_RNA) where: Base-Base interactions energy: -325.601 where: short stacking energy: -108.422 Base-Backbone interact. energy: -0.516 local terms energy: -128.794033 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -332.877572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.877572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.877572 (E_RNA) where: Base-Base interactions energy: -215.824 where: short stacking energy: -90.709 Base-Backbone interact. energy: 0.058 local terms energy: -117.112100 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -23.670 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: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -320.361075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.361075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.361075 (E_RNA) where: Base-Base interactions energy: -216.473 where: short stacking energy: -82.053 Base-Backbone interact. energy: -0.524 local terms energy: -103.364641 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -19.406 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: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -244.279118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.279118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.279118 (E_RNA) where: Base-Base interactions energy: -139.478 where: short stacking energy: -56.226 Base-Backbone interact. energy: -0.245 local terms energy: -104.611739 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -574.961843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.961843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.961843 (E_RNA) where: Base-Base interactions energy: -410.792 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.241 local terms energy: -163.928950 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -565.773677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.773677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.773677 (E_RNA) where: Base-Base interactions energy: -406.641 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.000 local terms energy: -159.132221 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -554.270262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.270262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.270262 (E_RNA) where: Base-Base interactions energy: -397.933 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.003 local terms energy: -156.334753 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.056 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: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -552.791351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.791351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.791351 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.002 local terms energy: -157.529880 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -555.635954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.635954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.635954 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.331 local terms energy: -155.883808 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.277 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: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -527.128422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.128422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.128422 (E_RNA) where: Base-Base interactions energy: -378.192 where: short stacking energy: -147.968 Base-Backbone interact. energy: -0.002 local terms energy: -149.740623 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -462.825955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.825955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.825955 (E_RNA) where: Base-Base interactions energy: -329.816 where: short stacking energy: -127.510 Base-Backbone interact. energy: -0.088 local terms energy: -132.921362 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.799 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: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -330.534358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.534358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.534358 (E_RNA) where: Base-Base interactions energy: -215.912 where: short stacking energy: -101.425 Base-Backbone interact. energy: -0.744 local terms energy: -113.877940 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -22.583 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: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -365.817698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.817698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.817698 (E_RNA) where: Base-Base interactions energy: -264.255 where: short stacking energy: -102.012 Base-Backbone interact. energy: -0.957 local terms energy: -100.605136 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -261.703030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.703030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.703030 (E_RNA) where: Base-Base interactions energy: -152.276 where: short stacking energy: -67.005 Base-Backbone interact. energy: -0.502 local terms energy: -108.924533 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -577.198526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.198526 (E_RNA) where: Base-Base interactions energy: -409.136 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.002 local terms energy: -168.060490 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -558.414364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.414364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.414364 (E_RNA) where: Base-Base interactions energy: -393.640 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.097 local terms energy: -165.047309 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.527 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: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -549.713887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.713887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.713887 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.065 local terms energy: -153.570590 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -545.423346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.423346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.423346 (E_RNA) where: Base-Base interactions energy: -379.178 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.001 local terms energy: -166.243860 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -51.143 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: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -539.322550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.322550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.322550 (E_RNA) where: Base-Base interactions energy: -386.785 where: short stacking energy: -149.803 Base-Backbone interact. energy: -0.004 local terms energy: -152.533294 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -519.861311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.861311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.861311 (E_RNA) where: Base-Base interactions energy: -371.333 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.828 local terms energy: -147.700485 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -25.875 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -446.431849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.431849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.431849 (E_RNA) where: Base-Base interactions energy: -331.474 where: short stacking energy: -111.242 Base-Backbone interact. energy: -0.792 local terms energy: -114.166613 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -325.057290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.057290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.057290 (E_RNA) where: Base-Base interactions energy: -203.218 where: short stacking energy: -88.692 Base-Backbone interact. energy: 0.649 local terms energy: -122.488665 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -315.638564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.638564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.638564 (E_RNA) where: Base-Base interactions energy: -202.920 where: short stacking energy: -78.672 Base-Backbone interact. energy: 1.415 local terms energy: -114.133239 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -320.852022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.852022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.852022 (E_RNA) where: Base-Base interactions energy: -224.747 where: short stacking energy: -81.436 Base-Backbone interact. energy: -0.387 local terms energy: -95.718249 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -569.620369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.620369 (E_RNA) where: Base-Base interactions energy: -403.076 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.001 local terms energy: -166.543089 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -557.552801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.552801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.552801 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.008 local terms energy: -156.421633 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.676 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -556.043925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.043925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.043925 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.239 local terms energy: -162.985799 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -548.599186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.599186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.599186 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.012 local terms energy: -155.583308 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.213 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: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -526.726653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.726653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.726653 (E_RNA) where: Base-Base interactions energy: -380.401 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.003 local terms energy: -146.323383 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.631 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: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -526.797560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.797560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.797560 (E_RNA) where: Base-Base interactions energy: -388.135 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.291 local terms energy: -138.371146 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -457.076877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.076877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.076877 (E_RNA) where: Base-Base interactions energy: -333.510 where: short stacking energy: -128.647 Base-Backbone interact. energy: -1.037 local terms energy: -122.529946 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -34.341 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: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -304.727098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.727098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.727098 (E_RNA) where: Base-Base interactions energy: -194.797 where: short stacking energy: -82.334 Base-Backbone interact. energy: -0.228 local terms energy: -109.702389 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -18.002 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: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -300.052736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.052736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.052736 (E_RNA) where: Base-Base interactions energy: -192.977 where: short stacking energy: -71.381 Base-Backbone interact. energy: 0.175 local terms energy: -107.251030 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -20.432 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: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -310.377933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.377933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.377933 (E_RNA) where: Base-Base interactions energy: -207.544 where: short stacking energy: -77.192 Base-Backbone interact. energy: 0.180 local terms energy: -103.013973 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -571.276161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.276161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.276161 (E_RNA) where: Base-Base interactions energy: -404.480 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.002 local terms energy: -166.794257 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.370 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: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -558.673459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.673459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.673459 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.001 local terms energy: -157.956752 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -549.653946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.653946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.653946 (E_RNA) where: Base-Base interactions energy: -392.551 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.012 local terms energy: -157.091023 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -540.938682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.938682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.938682 (E_RNA) where: Base-Base interactions energy: -400.385 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.084 local terms energy: -140.468934 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -531.281790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.281790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.281790 (E_RNA) where: Base-Base interactions energy: -380.530 where: short stacking energy: -153.374 Base-Backbone interact. energy: -1.028 local terms energy: -149.723690 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -15.794 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: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -511.063167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.063167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.063167 (E_RNA) where: Base-Base interactions energy: -381.946 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.012 local terms energy: -129.105350 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -480.179511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.179511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.179511 (E_RNA) where: Base-Base interactions energy: -339.803 where: short stacking energy: -125.197 Base-Backbone interact. energy: -1.796 local terms energy: -138.579950 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -267.954133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.954133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.954133 (E_RNA) where: Base-Base interactions energy: -160.077 where: short stacking energy: -55.034 Base-Backbone interact. energy: 2.703 local terms energy: -110.579540 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -382.438276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.438276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.438276 (E_RNA) where: Base-Base interactions energy: -263.802 where: short stacking energy: -96.216 Base-Backbone interact. energy: -0.295 local terms energy: -118.341023 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -26.079 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: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -306.394682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.394682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.394682 (E_RNA) where: Base-Base interactions energy: -199.498 where: short stacking energy: -71.401 Base-Backbone interact. energy: -0.119 local terms energy: -106.777918 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -13.304 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: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -566.674280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.674280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.674280 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.598 local terms energy: -165.787859 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -572.054604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.054604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.054604 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.158 local terms energy: -160.604243 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -25.615 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: 263 Temperature: 1.000000 Total energy: -546.873774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.873774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.873774 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.246 local terms energy: -144.056071 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -539.108235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.108235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.108235 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.282 local terms energy: -153.208518 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -540.081428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.081428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.081428 (E_RNA) where: Base-Base interactions energy: -384.377 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.581 local terms energy: -155.123156 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -481.213075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.213075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.213075 (E_RNA) where: Base-Base interactions energy: -339.331 where: short stacking energy: -132.591 Base-Backbone interact. energy: -0.830 local terms energy: -141.051887 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -513.505297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.505297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.505297 (E_RNA) where: Base-Base interactions energy: -377.730 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.013 local terms energy: -135.762224 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -22.485 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: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -460.669638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.669638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.669638 (E_RNA) where: Base-Base interactions energy: -338.782 where: short stacking energy: -119.486 Base-Backbone interact. energy: 2.306 local terms energy: -124.194063 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -32.493 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: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -313.675644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.675644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.675644 (E_RNA) where: Base-Base interactions energy: -205.860 where: short stacking energy: -83.959 Base-Backbone interact. energy: -0.365 local terms energy: -107.450873 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -248.598009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.598009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.598009 (E_RNA) where: Base-Base interactions energy: -161.616 where: short stacking energy: -73.106 Base-Backbone interact. energy: -2.257 local terms energy: -84.724935 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -567.807206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.807206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.807206 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.011 local terms energy: -161.996851 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -561.350054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.350054 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.001 local terms energy: -166.944472 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -52.396 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -540.986673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.986673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.986673 (E_RNA) where: Base-Base interactions energy: -378.975 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.143 local terms energy: -161.868418 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -536.980460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.980460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.980460 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -144.793 Base-Backbone interact. energy: 2.556 local terms energy: -150.149821 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -539.197068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.197068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.197068 (E_RNA) where: Base-Base interactions energy: -384.089 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.048 local terms energy: -155.060081 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -426.981163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.981163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.981163 (E_RNA) where: Base-Base interactions energy: -292.805 where: short stacking energy: -114.615 Base-Backbone interact. energy: 1.442 local terms energy: -135.617944 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -30.464 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: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -505.865472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.865472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.865472 (E_RNA) where: Base-Base interactions energy: -372.964 where: short stacking energy: -139.682 Base-Backbone interact. energy: -0.231 local terms energy: -132.670715 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -44.038 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: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -437.284362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.284362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.284362 (E_RNA) where: Base-Base interactions energy: -313.338 where: short stacking energy: -124.583 Base-Backbone interact. energy: -0.293 local terms energy: -123.652905 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -34.300 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -258.957482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.957482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.957482 (E_RNA) where: Base-Base interactions energy: -161.100 where: short stacking energy: -71.645 Base-Backbone interact. energy: -0.003 local terms energy: -97.854868 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -16.104 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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -313.462190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.462190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.462190 (E_RNA) where: Base-Base interactions energy: -206.157 where: short stacking energy: -81.449 Base-Backbone interact. energy: 0.592 local terms energy: -107.897325 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -569.711541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.711541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.711541 (E_RNA) where: Base-Base interactions energy: -402.531 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.014 local terms energy: -167.166137 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -556.096133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.096133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096133 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.004 local terms energy: -148.559131 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -20.441 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: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -552.519895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.519895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.519895 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.001 local terms energy: -160.991818 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -541.382809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.382809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.382809 (E_RNA) where: Base-Base interactions energy: -395.920 where: short stacking energy: -149.266 Base-Backbone interact. energy: -0.704 local terms energy: -144.758852 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -23.221 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: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -531.190644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.190644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.190644 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -148.924 Base-Backbone interact. energy: 0.099 local terms energy: -148.515548 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -509.692084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.692084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.692084 (E_RNA) where: Base-Base interactions energy: -366.164 where: short stacking energy: -132.722 Base-Backbone interact. energy: -0.057 local terms energy: -143.471660 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -442.084940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.084940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.084940 (E_RNA) where: Base-Base interactions energy: -313.105 where: short stacking energy: -125.540 Base-Backbone interact. energy: -2.039 local terms energy: -126.940856 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -420.966766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.966766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.966766 (E_RNA) where: Base-Base interactions energy: -302.302 where: short stacking energy: -116.685 Base-Backbone interact. energy: -1.165 local terms energy: -117.610374 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -269.594987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.594987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.594987 (E_RNA) where: Base-Base interactions energy: -173.233 where: short stacking energy: -58.948 Base-Backbone interact. energy: 1.069 local terms energy: -97.430284 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -251.860827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.860827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.860827 (E_RNA) where: Base-Base interactions energy: -164.532 where: short stacking energy: -74.662 Base-Backbone interact. energy: -0.535 local terms energy: -86.794208 where: bonds (distance) C4'-P energy: -9.981 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.520 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -554.509003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.509003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.509003 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.294 local terms energy: -155.452211 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -560.371962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.371962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.371962 (E_RNA) where: Base-Base interactions energy: -401.698 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.002 local terms energy: -158.671604 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -561.171902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.171902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171902 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.001 local terms energy: -159.571824 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -548.610066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.610066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.610066 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.423 local terms energy: -145.688867 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -49.396 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: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -533.215543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.215543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.215543 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.004 local terms energy: -145.027808 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -528.948735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.948735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.948735 (E_RNA) where: Base-Base interactions energy: -383.401 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.164 local terms energy: -145.383383 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -416.298892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.298892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.298892 (E_RNA) where: Base-Base interactions energy: -302.806 where: short stacking energy: -116.724 Base-Backbone interact. energy: -2.147 local terms energy: -111.346329 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -405.560429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.560429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.560429 (E_RNA) where: Base-Base interactions energy: -272.473 where: short stacking energy: -109.444 Base-Backbone interact. energy: -0.406 local terms energy: -132.681200 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -27.861 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -224.999164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.999164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.999164 (E_RNA) where: Base-Base interactions energy: -129.518 where: short stacking energy: -63.229 Base-Backbone interact. energy: 0.407 local terms energy: -97.035361 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -215.462844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.462844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.462844 (E_RNA) where: Base-Base interactions energy: -117.140 where: short stacking energy: -57.563 Base-Backbone interact. energy: -0.574 local terms energy: -97.748755 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -560.704468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.704468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.704468 (E_RNA) where: Base-Base interactions energy: -400.448 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.003 local terms energy: -160.253838 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -566.307869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.307869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.307869 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.003 local terms energy: -165.406006 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.721 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: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -550.955358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.955358 (E_RNA) where: Base-Base interactions energy: -391.628 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.069 local terms energy: -159.258278 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -540.308950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.308950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.308950 (E_RNA) where: Base-Base interactions energy: -389.551 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.169 local terms energy: -151.072226 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -545.373212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.373212 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.002 local terms energy: -162.793614 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -540.134195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.134195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.134195 (E_RNA) where: Base-Base interactions energy: -382.085 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.020 local terms energy: -158.029652 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -442.964101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.964101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.964101 (E_RNA) where: Base-Base interactions energy: -313.752 where: short stacking energy: -126.491 Base-Backbone interact. energy: -0.415 local terms energy: -128.797057 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -30.079 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: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -440.118808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.118808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.118808 (E_RNA) where: Base-Base interactions energy: -316.938 where: short stacking energy: -121.308 Base-Backbone interact. energy: 1.419 local terms energy: -125.067142 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -225.640655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.640655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.640655 (E_RNA) where: Base-Base interactions energy: -130.130 where: short stacking energy: -62.072 Base-Backbone interact. energy: -0.955 local terms energy: -95.092559 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -12.693 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: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -246.734686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.734686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.734686 (E_RNA) where: Base-Base interactions energy: -151.179 where: short stacking energy: -58.167 Base-Backbone interact. energy: -0.529 local terms energy: -95.026546 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -571.154649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.154649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154649 (E_RNA) where: Base-Base interactions energy: -400.437 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.247 local terms energy: -170.471011 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -26.558 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: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -555.866021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.866021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.866021 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.027 local terms energy: -153.344770 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -547.751329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.751329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.751329 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.219 local terms energy: -159.197440 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -25.256 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: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -533.837471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.837471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.837471 (E_RNA) where: Base-Base interactions energy: -381.584 where: short stacking energy: -148.557 Base-Backbone interact. energy: -0.013 local terms energy: -152.240386 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -530.189413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.189413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.189413 (E_RNA) where: Base-Base interactions energy: -377.623 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.727 local terms energy: -151.839011 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -546.934513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.934513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.934513 (E_RNA) where: Base-Base interactions energy: -393.303 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.001 local terms energy: -153.630055 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -444.382764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.382764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.382764 (E_RNA) where: Base-Base interactions energy: -335.413 where: short stacking energy: -127.093 Base-Backbone interact. energy: 2.103 local terms energy: -111.073017 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -33.492 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: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -433.609763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.609763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.609763 (E_RNA) where: Base-Base interactions energy: -312.519 where: short stacking energy: -124.824 Base-Backbone interact. energy: -0.558 local terms energy: -120.533103 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -18.769 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: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -266.981252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.981252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.981252 (E_RNA) where: Base-Base interactions energy: -161.970 where: short stacking energy: -75.880 Base-Backbone interact. energy: -0.225 local terms energy: -105.771200 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -222.900804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.900804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.900804 (E_RNA) where: Base-Base interactions energy: -125.324 where: short stacking energy: -50.461 Base-Backbone interact. energy: -0.384 local terms energy: -97.193253 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -572.863300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.863300 (E_RNA) where: Base-Base interactions energy: -408.679 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.001 local terms energy: -164.182848 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -555.456295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.456295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.456295 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.280 local terms energy: -159.441933 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -560.732824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.732824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.732824 (E_RNA) where: Base-Base interactions energy: -393.854 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.002 local terms energy: -166.876998 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -547.088593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.088593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.088593 (E_RNA) where: Base-Base interactions energy: -386.383 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.005 local terms energy: -160.700948 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -536.878570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.878570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.878570 (E_RNA) where: Base-Base interactions energy: -388.873 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.004 local terms energy: -148.001673 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -535.741559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.741559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.741559 (E_RNA) where: Base-Base interactions energy: -379.062 where: short stacking energy: -145.973 Base-Backbone interact. energy: -0.002 local terms energy: -156.677372 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -431.578667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.578667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.578667 (E_RNA) where: Base-Base interactions energy: -307.334 where: short stacking energy: -123.269 Base-Backbone interact. energy: -0.802 local terms energy: -123.571660 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -425.303024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.303024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.303024 (E_RNA) where: Base-Base interactions energy: -306.461 where: short stacking energy: -117.472 Base-Backbone interact. energy: -1.287 local terms energy: -118.200321 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -249.243965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.243965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.243965 (E_RNA) where: Base-Base interactions energy: -139.058 where: short stacking energy: -65.234 Base-Backbone interact. energy: -0.257 local terms energy: -109.928422 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -235.658276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.658276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.658276 (E_RNA) where: Base-Base interactions energy: -150.470 where: short stacking energy: -74.830 Base-Backbone interact. energy: 1.836 local terms energy: -87.024683 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -575.407814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.407814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.407814 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.118 local terms energy: -163.917436 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -21.275 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: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -549.876412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.876412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.876412 (E_RNA) where: Base-Base interactions energy: -398.038 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.004 local terms energy: -152.258696 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -556.784679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.784679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.784679 (E_RNA) where: Base-Base interactions energy: -399.143 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.001 local terms energy: -157.641077 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -555.719084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.719084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719084 (E_RNA) where: Base-Base interactions energy: -395.393 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.001 local terms energy: -160.324734 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -536.775241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.775241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.775241 (E_RNA) where: Base-Base interactions energy: -390.135 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.003 local terms energy: -146.636633 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -48.290 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: 270 Temperature: 1.150000 Total energy: -528.649175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.649175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.649175 (E_RNA) where: Base-Base interactions energy: -369.254 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.001 local terms energy: -159.394250 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.705 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: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -431.905988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.905988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.905988 (E_RNA) where: Base-Base interactions energy: -315.534 where: short stacking energy: -119.312 Base-Backbone interact. energy: -0.762 local terms energy: -115.610109 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -31.768 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: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -434.327403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.327403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.327403 (E_RNA) where: Base-Base interactions energy: -319.185 where: short stacking energy: -114.878 Base-Backbone interact. energy: -0.063 local terms energy: -115.079360 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -30.450 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: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -227.978813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.978813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.978813 (E_RNA) where: Base-Base interactions energy: -141.188 where: short stacking energy: -64.124 Base-Backbone interact. energy: 0.993 local terms energy: -87.783928 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -7.215 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: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -305.610024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.610024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.610024 (E_RNA) where: Base-Base interactions energy: -194.606 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.780 local terms energy: -110.224320 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -573.131504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.131504 (E_RNA) where: Base-Base interactions energy: -406.556 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.145 local terms energy: -166.431009 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.266 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: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -550.138238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.138238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.138238 (E_RNA) where: Base-Base interactions energy: -389.754 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.007 local terms energy: -160.377060 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -544.630659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.630659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.630659 (E_RNA) where: Base-Base interactions energy: -397.002 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.006 local terms energy: -147.892172 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -539.145557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.145557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.145557 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.052 local terms energy: -151.543715 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -535.211138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.211138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.211138 (E_RNA) where: Base-Base interactions energy: -395.688 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.093 local terms energy: -140.450843 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -531.661744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.661744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.661744 (E_RNA) where: Base-Base interactions energy: -380.434 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.032 local terms energy: -151.196088 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -416.727803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.727803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.727803 (E_RNA) where: Base-Base interactions energy: -301.510 where: short stacking energy: -107.457 Base-Backbone interact. energy: 0.928 local terms energy: -116.145531 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -421.257546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.257546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.257546 (E_RNA) where: Base-Base interactions energy: -304.626 where: short stacking energy: -117.900 Base-Backbone interact. energy: -0.123 local terms energy: -116.508854 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -223.898495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.898495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.898495 (E_RNA) where: Base-Base interactions energy: -135.843 where: short stacking energy: -63.499 Base-Backbone interact. energy: -0.626 local terms energy: -87.429397 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -13.408 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: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -303.222793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.222793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.222793 (E_RNA) where: Base-Base interactions energy: -190.001 where: short stacking energy: -76.318 Base-Backbone interact. energy: -0.323 local terms energy: -112.898856 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -19.541 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -568.260191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.260191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.260191 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.016 local terms energy: -161.736929 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -552.066853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.066853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.066853 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.194 local terms energy: -151.596329 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -24.883 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: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -552.320682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.320682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.320682 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.002 local terms energy: -154.206112 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -536.990845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.990845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.990845 (E_RNA) where: Base-Base interactions energy: -385.026 where: short stacking energy: -149.738 Base-Backbone interact. energy: -0.123 local terms energy: -152.003768 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -524.874304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.874304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.874304 (E_RNA) where: Base-Base interactions energy: -386.495 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.292 local terms energy: -138.087310 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -530.813830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.813830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.813830 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -149.727 Base-Backbone interact. energy: -0.002 local terms energy: -144.583294 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.313 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: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -447.649750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.649750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.649750 (E_RNA) where: Base-Base interactions energy: -329.262 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.277 local terms energy: -118.111385 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -26.787 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: 272 Temperature: 1.250000 Total energy: -436.082765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.082765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.082765 (E_RNA) where: Base-Base interactions energy: -310.548 where: short stacking energy: -105.731 Base-Backbone interact. energy: -0.815 local terms energy: -124.720201 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -319.217695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.217695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.217695 (E_RNA) where: Base-Base interactions energy: -202.204 where: short stacking energy: -84.192 Base-Backbone interact. energy: -0.302 local terms energy: -116.711662 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -21.471 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: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -228.450563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.450563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.450563 (E_RNA) where: Base-Base interactions energy: -137.581 where: short stacking energy: -58.766 Base-Backbone interact. energy: 0.088 local terms energy: -91.498385 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -567.721084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.721084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.721084 (E_RNA) where: Base-Base interactions energy: -402.173 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.007 local terms energy: -165.688047 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -560.920648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.920648 (E_RNA) where: Base-Base interactions energy: -408.080 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.166 local terms energy: -152.673888 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.726 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -561.027221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.027221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.027221 (E_RNA) where: Base-Base interactions energy: -397.591 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.005 local terms energy: -163.761791 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -24.872 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: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -546.208208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.208208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.208208 (E_RNA) where: Base-Base interactions energy: -393.798 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.007 local terms energy: -152.403047 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -518.866362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.866362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.866362 (E_RNA) where: Base-Base interactions energy: -373.212 where: short stacking energy: -143.657 Base-Backbone interact. energy: -0.006 local terms energy: -145.648235 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -528.963709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.963709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.963709 (E_RNA) where: Base-Base interactions energy: -369.530 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.281 local terms energy: -159.153067 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -433.814363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.814363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.814363 (E_RNA) where: Base-Base interactions energy: -313.055 where: short stacking energy: -120.836 Base-Backbone interact. energy: -0.513 local terms energy: -120.790376 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -450.350847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.350847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.350847 (E_RNA) where: Base-Base interactions energy: -315.565 where: short stacking energy: -118.559 Base-Backbone interact. energy: 1.557 local terms energy: -136.342812 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -339.021760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.021760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.021760 (E_RNA) where: Base-Base interactions energy: -217.939 where: short stacking energy: -91.649 Base-Backbone interact. energy: -0.871 local terms energy: -120.211731 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -208.558518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.558518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.558518 (E_RNA) where: Base-Base interactions energy: -127.613 where: short stacking energy: -53.626 Base-Backbone interact. energy: -0.241 local terms energy: -80.704416 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -561.316870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.316870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.316870 (E_RNA) where: Base-Base interactions energy: -405.597 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.001 local terms energy: -155.718432 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -558.183109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.183109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.183109 (E_RNA) where: Base-Base interactions energy: -397.996 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.078 local terms energy: -160.109526 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -48.335 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: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -549.962705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.962705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.962705 (E_RNA) where: Base-Base interactions energy: -397.145 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.029 local terms energy: -152.789583 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -540.256865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.256865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256865 (E_RNA) where: Base-Base interactions energy: -382.593 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.615 local terms energy: -157.049353 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -545.140902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.140902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.140902 (E_RNA) where: Base-Base interactions energy: -388.729 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.006 local terms energy: -156.405795 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -24.892 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -511.519551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.519551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.519551 (E_RNA) where: Base-Base interactions energy: -381.623 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.243 local terms energy: -129.652639 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -43.651 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -427.322241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.322241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.322241 (E_RNA) where: Base-Base interactions energy: -302.832 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.012 local terms energy: -124.530934 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -439.487995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.487995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.487995 (E_RNA) where: Base-Base interactions energy: -308.425 where: short stacking energy: -124.946 Base-Backbone interact. energy: 0.102 local terms energy: -131.165670 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -33.022 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: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -321.660180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.660180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.660180 (E_RNA) where: Base-Base interactions energy: -220.273 where: short stacking energy: -95.814 Base-Backbone interact. energy: -0.475 local terms energy: -100.912490 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -140.238883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.238883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.238883 (E_RNA) where: Base-Base interactions energy: -66.243 where: short stacking energy: -46.246 Base-Backbone interact. energy: 2.874 local terms energy: -76.870296 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -6.714 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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -565.080793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.080793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.080793 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.004 local terms energy: -164.977264 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.333 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -552.408318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.408318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.408318 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.006 local terms energy: -151.954751 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -555.415856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.415856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.415856 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.014 local terms energy: -157.846205 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -47.221 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -537.122141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.122141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.122141 (E_RNA) where: Base-Base interactions energy: -390.550 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.004 local terms energy: -146.568113 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -17.219 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: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -536.033836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033836 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -150.518 Base-Backbone interact. energy: -0.002 local terms energy: -145.497487 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -518.436544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.436544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.436544 (E_RNA) where: Base-Base interactions energy: -369.536 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.011 local terms energy: -148.889102 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -47.207 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -433.910717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.910717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.910717 (E_RNA) where: Base-Base interactions energy: -312.254 where: short stacking energy: -118.707 Base-Backbone interact. energy: 4.806 local terms energy: -126.463006 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -32.638 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: 275 Temperature: 1.250000 Total energy: -442.318005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.318005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.318005 (E_RNA) where: Base-Base interactions energy: -316.557 where: short stacking energy: -117.270 Base-Backbone interact. energy: 0.333 local terms energy: -126.093302 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -323.664170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.664170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.664170 (E_RNA) where: Base-Base interactions energy: -212.964 where: short stacking energy: -93.653 Base-Backbone interact. energy: -1.073 local terms energy: -110.143637 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -136.750708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.750708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.750708 (E_RNA) where: Base-Base interactions energy: -57.212 where: short stacking energy: -45.431 Base-Backbone interact. energy: -0.027 local terms energy: -79.512071 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -560.745244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.745244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.745244 (E_RNA) where: Base-Base interactions energy: -400.691 where: short stacking energy: -161.618 Base-Backbone interact. energy: 0.060 local terms energy: -161.320818 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -555.133427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.133427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.133427 (E_RNA) where: Base-Base interactions energy: -391.081 where: short stacking energy: -153.754 Base-Backbone interact. energy: 0.505 local terms energy: -164.557535 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -556.285097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.285097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285097 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.151 local terms energy: -162.182380 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -548.001250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.001250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.001250 (E_RNA) where: Base-Base interactions energy: -392.367 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.004 local terms energy: -155.630368 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -526.245206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.245206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.245206 (E_RNA) where: Base-Base interactions energy: -379.817 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.028 local terms energy: -146.400275 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -511.818487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.818487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.818487 (E_RNA) where: Base-Base interactions energy: -369.655 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.666 local terms energy: -142.217961 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -463.093717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.093717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.093717 (E_RNA) where: Base-Base interactions energy: -329.006 where: short stacking energy: -128.257 Base-Backbone interact. energy: -0.892 local terms energy: -134.238299 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -423.029487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.029487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.029487 (E_RNA) where: Base-Base interactions energy: -310.967 where: short stacking energy: -113.742 Base-Backbone interact. energy: -1.184 local terms energy: -110.879252 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -25.978 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: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -336.949844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.949844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.949844 (E_RNA) where: Base-Base interactions energy: -236.010 where: short stacking energy: -100.399 Base-Backbone interact. energy: -0.529 local terms energy: -100.410981 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -135.110735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.110735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.110735 (E_RNA) where: Base-Base interactions energy: -48.542 where: short stacking energy: -37.289 Base-Backbone interact. energy: 0.671 local terms energy: -87.240227 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: 1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -569.340176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.340176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.340176 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.002 local terms energy: -165.285639 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -552.343350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.343350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.343350 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.001 local terms energy: -153.174708 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -21.772 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: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -541.895313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.895313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.895313 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -152.111 Base-Backbone interact. energy: 0.682 local terms energy: -151.571918 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -550.976235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.976235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.976235 (E_RNA) where: Base-Base interactions energy: -391.610 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.001 local terms energy: -159.364888 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -24.504 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: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -537.501297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.501297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.501297 (E_RNA) where: Base-Base interactions energy: -395.532 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.050 local terms energy: -141.919273 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -471.447545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.447545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.447545 (E_RNA) where: Base-Base interactions energy: -333.800 where: short stacking energy: -127.471 Base-Backbone interact. energy: 0.778 local terms energy: -138.425551 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -34.917 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: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -519.470150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.470150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.470150 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -146.276 Base-Backbone interact. energy: -0.004 local terms energy: -142.493530 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -460.914674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.914674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.914674 (E_RNA) where: Base-Base interactions energy: -326.377 where: short stacking energy: -126.430 Base-Backbone interact. energy: -0.979 local terms energy: -133.558414 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -36.575 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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -354.970291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.970291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.970291 (E_RNA) where: Base-Base interactions energy: -231.310 where: short stacking energy: -97.187 Base-Backbone interact. energy: -0.216 local terms energy: -123.444727 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -116.015452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.015452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.015452 (E_RNA) where: Base-Base interactions energy: -38.553 where: short stacking energy: -34.535 Base-Backbone interact. energy: 2.810 local terms energy: -80.272568 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: 9.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -566.649904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.649904 (E_RNA) where: Base-Base interactions energy: -400.565 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.001 local terms energy: -166.083421 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -545.863040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.863040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.863040 (E_RNA) where: Base-Base interactions energy: -392.163 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.253 local terms energy: -153.447215 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -23.825 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: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -555.325993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.325993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.325993 (E_RNA) where: Base-Base interactions energy: -400.880 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.004 local terms energy: -154.442167 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -48.424 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: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -531.649725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.649725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.649725 (E_RNA) where: Base-Base interactions energy: -393.642 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.025 local terms energy: -137.983226 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -528.579115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.579115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.579115 (E_RNA) where: Base-Base interactions energy: -392.721 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.459 local terms energy: -135.399032 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -465.257214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.257214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.257214 (E_RNA) where: Base-Base interactions energy: -332.037 where: short stacking energy: -131.186 Base-Backbone interact. energy: -0.069 local terms energy: -133.151648 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -32.024 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: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -512.017885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.017885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.017885 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -145.979 Base-Backbone interact. energy: -0.003 local terms energy: -135.152829 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -460.296165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.296165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.296165 (E_RNA) where: Base-Base interactions energy: -325.674 where: short stacking energy: -120.339 Base-Backbone interact. energy: -2.192 local terms energy: -132.430108 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -336.796253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.796253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.796253 (E_RNA) where: Base-Base interactions energy: -225.075 where: short stacking energy: -98.813 Base-Backbone interact. energy: 0.424 local terms energy: -112.144818 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -120.161588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.161588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.161588 (E_RNA) where: Base-Base interactions energy: -43.967 where: short stacking energy: -32.050 Base-Backbone interact. energy: 0.219 local terms energy: -76.413713 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -8.676 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: 279 Temperature: 0.900000 Total energy: -567.994520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.994520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.994520 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.000 local terms energy: -163.992564 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -555.114941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.114941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.114941 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.005 local terms energy: -167.846001 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -25.083 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: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -553.819617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.819617 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.007 local terms energy: -151.685511 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -537.654257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.654257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.654257 (E_RNA) where: Base-Base interactions energy: -386.974 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.006 local terms energy: -150.674679 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -42.964 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: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -531.473221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.473221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.473221 (E_RNA) where: Base-Base interactions energy: -372.082 where: short stacking energy: -142.839 Base-Backbone interact. energy: -0.208 local terms energy: -159.183223 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -531.796605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.796605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.796605 (E_RNA) where: Base-Base interactions energy: -395.113 where: short stacking energy: -153.454 Base-Backbone interact. energy: -1.533 local terms energy: -135.268477 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -453.469888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.469888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.469888 (E_RNA) where: Base-Base interactions energy: -330.988 where: short stacking energy: -122.105 Base-Backbone interact. energy: 2.519 local terms energy: -125.666198 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -460.877011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.877011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.877011 (E_RNA) where: Base-Base interactions energy: -337.480 where: short stacking energy: -125.090 Base-Backbone interact. energy: -1.053 local terms energy: -122.343422 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -36.746 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: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -323.650553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.650553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.650553 (E_RNA) where: Base-Base interactions energy: -212.464 where: short stacking energy: -90.593 Base-Backbone interact. energy: -0.174 local terms energy: -111.012339 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -19.189 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: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -139.541702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.541702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.541702 (E_RNA) where: Base-Base interactions energy: -68.641 where: short stacking energy: -33.398 Base-Backbone interact. energy: 0.769 local terms energy: -71.669619 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -4.299 tors. eta vs tors. theta energy: 5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -570.438452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.438452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438452 (E_RNA) where: Base-Base interactions energy: -406.740 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.003 local terms energy: -163.696123 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -51.838 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: 280 Temperature: 0.950000 Total energy: -561.665876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.665876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665876 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.239 local terms energy: -151.510760 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.102 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: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -537.973750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.973750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.973750 (E_RNA) where: Base-Base interactions energy: -386.673 where: short stacking energy: -152.202 Base-Backbone interact. energy: 0.928 local terms energy: -152.228573 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -547.860780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.860780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.860780 (E_RNA) where: Base-Base interactions energy: -395.513 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.737 local terms energy: -151.610412 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -544.916387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.916387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.916387 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.001 local terms energy: -152.919025 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -48.341 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -520.491282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.491282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.491282 (E_RNA) where: Base-Base interactions energy: -376.336 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.042 local terms energy: -144.112467 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -436.668228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.668228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.668228 (E_RNA) where: Base-Base interactions energy: -308.579 where: short stacking energy: -116.232 Base-Backbone interact. energy: -0.346 local terms energy: -127.743238 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -451.182234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.182234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.182234 (E_RNA) where: Base-Base interactions energy: -336.448 where: short stacking energy: -125.792 Base-Backbone interact. energy: -1.402 local terms energy: -113.332194 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -341.963515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.963515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.963515 (E_RNA) where: Base-Base interactions energy: -218.096 where: short stacking energy: -85.515 Base-Backbone interact. energy: 0.035 local terms energy: -123.902572 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -143.826031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.826031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.826031 (E_RNA) where: Base-Base interactions energy: -65.218 where: short stacking energy: -42.999 Base-Backbone interact. energy: -0.716 local terms energy: -77.892016 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -0.854 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: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -575.215157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.215157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215157 (E_RNA) where: Base-Base interactions energy: -409.572 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.000 local terms energy: -165.643027 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -51.872 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: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -559.580493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.580493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.580493 (E_RNA) where: Base-Base interactions energy: -395.826 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.167 local terms energy: -163.587079 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -545.818234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.818234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.818234 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.018 local terms energy: -152.384635 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -547.909652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.909652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.909652 (E_RNA) where: Base-Base interactions energy: -383.370 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.000 local terms energy: -164.539838 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -532.040780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.040780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.040780 (E_RNA) where: Base-Base interactions energy: -372.433 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.123 local terms energy: -159.484572 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -518.302850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.302850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.302850 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.005 local terms energy: -132.687144 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -437.884967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.884967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.884967 (E_RNA) where: Base-Base interactions energy: -322.180 where: short stacking energy: -117.050 Base-Backbone interact. energy: 0.280 local terms energy: -115.984858 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -27.148 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: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -443.739718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.739718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.739718 (E_RNA) where: Base-Base interactions energy: -314.152 where: short stacking energy: -111.228 Base-Backbone interact. energy: 1.034 local terms energy: -130.621505 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -318.916322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.916322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.916322 (E_RNA) where: Base-Base interactions energy: -208.733 where: short stacking energy: -93.284 Base-Backbone interact. energy: -0.595 local terms energy: -109.588146 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -25.817 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: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -157.133250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.133250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.133250 (E_RNA) where: Base-Base interactions energy: -71.692 where: short stacking energy: -42.717 Base-Backbone interact. energy: 0.110 local terms energy: -85.550629 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -8.610 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: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -563.715499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.715499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.715499 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.000 local terms energy: -162.520755 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.280 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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -554.762175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.762175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.762175 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.007 local terms energy: -161.208250 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -544.180190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.180190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.180190 (E_RNA) where: Base-Base interactions energy: -396.604 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.290 local terms energy: -147.285928 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -552.942502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.942502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.942502 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.007 local terms energy: -156.359128 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -523.371676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.371676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.371676 (E_RNA) where: Base-Base interactions energy: -368.860 where: short stacking energy: -146.604 Base-Backbone interact. energy: -0.493 local terms energy: -154.019115 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -18.628 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: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -527.684445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.684445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.684445 (E_RNA) where: Base-Base interactions energy: -381.035 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.598 local terms energy: -146.051680 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -44.577 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -459.170057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.170057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.170057 (E_RNA) where: Base-Base interactions energy: -316.777 where: short stacking energy: -121.054 Base-Backbone interact. energy: -1.117 local terms energy: -141.276085 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -436.656815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.656815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.656815 (E_RNA) where: Base-Base interactions energy: -308.746 where: short stacking energy: -111.631 Base-Backbone interact. energy: -0.036 local terms energy: -127.874442 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -30.096 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -301.977276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.977276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.977276 (E_RNA) where: Base-Base interactions energy: -198.085 where: short stacking energy: -82.524 Base-Backbone interact. energy: -0.784 local terms energy: -103.108405 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -22.388 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: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -130.991877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.991877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.991877 (E_RNA) where: Base-Base interactions energy: -44.210 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.651 local terms energy: -86.130242 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: 0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -570.100665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.100665 (E_RNA) where: Base-Base interactions energy: -399.227 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.003 local terms energy: -170.871065 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -26.298 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: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -554.872330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.872330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.872330 (E_RNA) where: Base-Base interactions energy: -393.010 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.046 local terms energy: -161.816064 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -550.812355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.812355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.812355 (E_RNA) where: Base-Base interactions energy: -404.752 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.004 local terms energy: -146.056709 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -546.762309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.762309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.762309 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.008 local terms energy: -156.621522 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -531.211233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.211233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.211233 (E_RNA) where: Base-Base interactions energy: -378.581 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.003 local terms energy: -152.627405 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -41.244 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: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -526.701097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.701097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.701097 (E_RNA) where: Base-Base interactions energy: -383.155 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.000 local terms energy: -144.184221 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -475.849150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.849150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.849150 (E_RNA) where: Base-Base interactions energy: -334.954 where: short stacking energy: -129.112 Base-Backbone interact. energy: 0.497 local terms energy: -141.392037 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -447.277777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.277777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.277777 (E_RNA) where: Base-Base interactions energy: -329.311 where: short stacking energy: -127.329 Base-Backbone interact. energy: -1.085 local terms energy: -118.685216 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -287.893302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.893302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.893302 (E_RNA) where: Base-Base interactions energy: -190.936 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.309 local terms energy: -96.647996 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -13.427 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -124.627236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.627236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.627236 (E_RNA) where: Base-Base interactions energy: -44.768 where: short stacking energy: -36.159 Base-Backbone interact. energy: 1.064 local terms energy: -80.923392 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -560.719190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.719190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.719190 (E_RNA) where: Base-Base interactions energy: -395.470 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.001 local terms energy: -165.248908 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -26.027 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: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -553.712985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.712985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.712985 (E_RNA) where: Base-Base interactions energy: -391.495 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.004 local terms energy: -162.214051 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -559.052271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.052271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.052271 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.142 local terms energy: -157.687512 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -544.827108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.827108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.827108 (E_RNA) where: Base-Base interactions energy: -386.632 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.007 local terms energy: -158.188171 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -539.928236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.928236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.928236 (E_RNA) where: Base-Base interactions energy: -380.844 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.157 local terms energy: -158.927414 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -26.203 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: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -529.930295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.930295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.930295 (E_RNA) where: Base-Base interactions energy: -374.424 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.010 local terms energy: -155.496003 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -461.714025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.714025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.714025 (E_RNA) where: Base-Base interactions energy: -332.707 where: short stacking energy: -126.829 Base-Backbone interact. energy: -0.641 local terms energy: -128.366242 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -29.762 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: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -444.605177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.605177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.605177 (E_RNA) where: Base-Base interactions energy: -321.717 where: short stacking energy: -118.869 Base-Backbone interact. energy: -1.005 local terms energy: -122.162037 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -336.406140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.406140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.406140 (E_RNA) where: Base-Base interactions energy: -216.801 where: short stacking energy: -89.349 Base-Backbone interact. energy: -0.595 local terms energy: -119.010505 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -117.209239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.209239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.209239 (E_RNA) where: Base-Base interactions energy: -35.568 where: short stacking energy: -26.351 Base-Backbone interact. energy: -0.148 local terms energy: -81.493409 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: 2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -556.961312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961312 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.045 local terms energy: -158.986656 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -51.577 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: 285 Temperature: 0.950000 Total energy: -554.330918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.330918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.330918 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.023 local terms energy: -153.241487 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -543.564167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.564167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.564167 (E_RNA) where: Base-Base interactions energy: -395.091 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.000 local terms energy: -148.472686 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -556.998303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.998303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.998303 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.343 local terms energy: -165.473596 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -51.544 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: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -536.967064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.967064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.967064 (E_RNA) where: Base-Base interactions energy: -383.958 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.126 local terms energy: -153.137133 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -528.975163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.975163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.975163 (E_RNA) where: Base-Base interactions energy: -384.545 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.023 local terms energy: -144.407515 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.319 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: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -463.869788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.869788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.869788 (E_RNA) where: Base-Base interactions energy: -335.454 where: short stacking energy: -130.702 Base-Backbone interact. energy: 3.291 local terms energy: -131.706847 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -425.003217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.003217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.003217 (E_RNA) where: Base-Base interactions energy: -306.878 where: short stacking energy: -104.724 Base-Backbone interact. energy: 2.957 local terms energy: -121.083064 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -325.270152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.270152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.270152 (E_RNA) where: Base-Base interactions energy: -223.321 where: short stacking energy: -84.100 Base-Backbone interact. energy: -1.308 local terms energy: -100.641510 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -22.635 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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -142.840557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.840557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.840557 (E_RNA) where: Base-Base interactions energy: -58.152 where: short stacking energy: -37.899 Base-Backbone interact. energy: -0.646 local terms energy: -84.043245 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: 3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -569.124985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.124985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.124985 (E_RNA) where: Base-Base interactions energy: -403.546 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.132 local terms energy: -165.968731 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -568.592110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.592110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.592110 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.695 local terms energy: -163.073535 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -51.194 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: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -560.084045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.084045 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.000 local terms energy: -160.705545 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.445 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: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -546.664183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.664183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.664183 (E_RNA) where: Base-Base interactions energy: -392.876 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.042 local terms energy: -153.746206 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -528.178654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.178654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.178654 (E_RNA) where: Base-Base interactions energy: -375.208 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.280 local terms energy: -152.690586 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -517.520050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.520050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.520050 (E_RNA) where: Base-Base interactions energy: -363.270 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.001 local terms energy: -154.248900 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -441.150023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.150023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.150023 (E_RNA) where: Base-Base interactions energy: -324.255 where: short stacking energy: -118.835 Base-Backbone interact. energy: 4.646 local terms energy: -121.707517 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -20.657 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: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -456.436289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.436289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.436289 (E_RNA) where: Base-Base interactions energy: -345.505 where: short stacking energy: -126.361 Base-Backbone interact. energy: -0.616 local terms energy: -110.315286 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -299.169208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.169208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.169208 (E_RNA) where: Base-Base interactions energy: -197.815 where: short stacking energy: -83.956 Base-Backbone interact. energy: 2.457 local terms energy: -103.811132 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -143.945273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.945273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.945273 (E_RNA) where: Base-Base interactions energy: -51.563 where: short stacking energy: -50.459 Base-Backbone interact. energy: 1.554 local terms energy: -93.936916 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -5.910 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: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -562.946990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.946990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.946990 (E_RNA) where: Base-Base interactions energy: -402.158 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.017 local terms energy: -160.772095 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -20.119 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: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -565.596485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.596485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.596485 (E_RNA) where: Base-Base interactions energy: -403.719 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.279 local terms energy: -161.598456 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -543.537078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.537078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.537078 (E_RNA) where: Base-Base interactions energy: -386.166 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.013 local terms energy: -157.358545 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -545.942309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.942309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.942309 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.281 local terms energy: -152.285860 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.373 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -529.839405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.839405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.839405 (E_RNA) where: Base-Base interactions energy: -382.154 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.157 local terms energy: -147.527973 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -526.973692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.973692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.973692 (E_RNA) where: Base-Base interactions energy: -380.434 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.212 local terms energy: -146.327939 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -454.156885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.156885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.156885 (E_RNA) where: Base-Base interactions energy: -330.502 where: short stacking energy: -120.558 Base-Backbone interact. energy: 0.094 local terms energy: -123.749407 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -33.552 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: 287 Temperature: 1.250000 Total energy: -478.011224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.011224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.011224 (E_RNA) where: Base-Base interactions energy: -348.536 where: short stacking energy: -137.413 Base-Backbone interact. energy: -0.224 local terms energy: -129.251706 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -334.415177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.415177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.415177 (E_RNA) where: Base-Base interactions energy: -212.638 where: short stacking energy: -91.259 Base-Backbone interact. energy: 0.538 local terms energy: -122.315662 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -126.238546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238546 (E_RNA) where: Base-Base interactions energy: -50.760 where: short stacking energy: -34.565 Base-Backbone interact. energy: 2.164 local terms energy: -77.642814 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: 9.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -571.891066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.891066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.891066 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.235 local terms energy: -154.598193 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.487 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: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -565.949354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.949354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.949354 (E_RNA) where: Base-Base interactions energy: -407.208 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.003 local terms energy: -158.738271 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -549.745440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.745440 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.013 local terms energy: -150.097676 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -543.534941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.534941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.534941 (E_RNA) where: Base-Base interactions energy: -387.647 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.001 local terms energy: -155.887469 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -538.795085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.795085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795085 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -145.888 Base-Backbone interact. energy: -0.577 local terms energy: -152.073135 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -524.389006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.389006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.389006 (E_RNA) where: Base-Base interactions energy: -377.993 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.055 local terms energy: -146.341214 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -474.991793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.991793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.991793 (E_RNA) where: Base-Base interactions energy: -346.211 where: short stacking energy: -123.584 Base-Backbone interact. energy: 1.511 local terms energy: -130.291776 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -14.303 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: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -435.725648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.725648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.725648 (E_RNA) where: Base-Base interactions energy: -305.723 where: short stacking energy: -113.164 Base-Backbone interact. energy: -0.744 local terms energy: -129.258710 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -339.332427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.332427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.332427 (E_RNA) where: Base-Base interactions energy: -228.793 where: short stacking energy: -96.771 Base-Backbone interact. energy: -0.781 local terms energy: -110.115026 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -129.313545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.313545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.313545 (E_RNA) where: Base-Base interactions energy: -39.823 where: short stacking energy: -39.653 Base-Backbone interact. energy: -0.824 local terms energy: -88.666937 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -3.370 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: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -576.145917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.145917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.145917 (E_RNA) where: Base-Base interactions energy: -411.826 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.010 local terms energy: -164.310008 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -559.455074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.455074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.455074 (E_RNA) where: Base-Base interactions energy: -398.986 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.157 local terms energy: -160.312033 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -553.813939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.813939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.813939 (E_RNA) where: Base-Base interactions energy: -396.395 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.078 local terms energy: -159.145223 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -548.117655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.117655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.117655 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.002 local terms energy: -151.635566 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -538.565127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.565127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.565127 (E_RNA) where: Base-Base interactions energy: -389.813 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.016 local terms energy: -148.736421 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -530.461423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.461423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.461423 (E_RNA) where: Base-Base interactions energy: -371.167 where: short stacking energy: -144.922 Base-Backbone interact. energy: -0.090 local terms energy: -159.477273 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -471.982254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.982254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.982254 (E_RNA) where: Base-Base interactions energy: -334.670 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.819 local terms energy: -136.493227 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -436.136063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.136063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.136063 (E_RNA) where: Base-Base interactions energy: -314.282 where: short stacking energy: -119.596 Base-Backbone interact. energy: 1.179 local terms energy: -123.032962 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -295.639068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.639068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.639068 (E_RNA) where: Base-Base interactions energy: -194.232 where: short stacking energy: -78.384 Base-Backbone interact. energy: -0.181 local terms energy: -101.226080 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -134.677050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.677050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.677050 (E_RNA) where: Base-Base interactions energy: -40.418 where: short stacking energy: -37.255 Base-Backbone interact. energy: 2.812 local terms energy: -98.479932 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -568.873465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.873465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.873465 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.003 local terms energy: -165.976651 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -557.013551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013551 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.002 local terms energy: -150.602022 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -25.071 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -543.678152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.678152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.678152 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.004 local terms energy: -154.849166 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -538.286732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.286732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.286732 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -141.657 Base-Backbone interact. energy: -0.538 local terms energy: -165.493162 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -542.432210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.432210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.432210 (E_RNA) where: Base-Base interactions energy: -388.592 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.294 local terms energy: -154.049407 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -524.565141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.565141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.565141 (E_RNA) where: Base-Base interactions energy: -374.804 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.428 local terms energy: -149.332959 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -450.953553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.953553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.953553 (E_RNA) where: Base-Base interactions energy: -321.764 where: short stacking energy: -121.085 Base-Backbone interact. energy: -2.610 local terms energy: -126.579396 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -35.077 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: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -461.391951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.391951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.391951 (E_RNA) where: Base-Base interactions energy: -333.415 where: short stacking energy: -118.751 Base-Backbone interact. energy: -0.677 local terms energy: -127.300101 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -314.510185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.510185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.510185 (E_RNA) where: Base-Base interactions energy: -207.293 where: short stacking energy: -88.859 Base-Backbone interact. energy: 0.048 local terms energy: -107.265722 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -124.634024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.634024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.634024 (E_RNA) where: Base-Base interactions energy: -38.854 where: short stacking energy: -33.362 Base-Backbone interact. energy: -1.845 local terms energy: -83.934764 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: 1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -566.057572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.057572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.057572 (E_RNA) where: Base-Base interactions energy: -396.602 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.012 local terms energy: -169.444111 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -49.058 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: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -556.886110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.886110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.886110 (E_RNA) where: Base-Base interactions energy: -395.584 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.042 local terms energy: -161.260260 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -556.898249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.898249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.898249 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.328 local terms energy: -160.354440 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -550.874802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.874802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.874802 (E_RNA) where: Base-Base interactions energy: -389.678 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.001 local terms energy: -161.195487 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -525.177761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.177761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.177761 (E_RNA) where: Base-Base interactions energy: -377.238 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.009 local terms energy: -149.409700 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -527.569378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.569378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.569378 (E_RNA) where: Base-Base interactions energy: -371.229 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.159 local terms energy: -156.182251 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -479.990059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.990059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.990059 (E_RNA) where: Base-Base interactions energy: -355.421 where: short stacking energy: -128.144 Base-Backbone interact. energy: 2.259 local terms energy: -126.828775 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -34.960 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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -451.327924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.327924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.327924 (E_RNA) where: Base-Base interactions energy: -329.303 where: short stacking energy: -124.429 Base-Backbone interact. energy: 0.787 local terms energy: -122.812060 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -285.706241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.706241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.706241 (E_RNA) where: Base-Base interactions energy: -182.719 where: short stacking energy: -75.356 Base-Backbone interact. energy: -0.094 local terms energy: -102.894139 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -14.458 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: 291 Temperature: 1.350000 Total energy: -132.569399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.569399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.569399 (E_RNA) where: Base-Base interactions energy: -52.526 where: short stacking energy: -38.854 Base-Backbone interact. energy: 0.591 local terms energy: -80.634048 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -571.679188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.679188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.679188 (E_RNA) where: Base-Base interactions energy: -403.815 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.001 local terms energy: -167.863749 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -564.350135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.350135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350135 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.009 local terms energy: -162.658448 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -555.761235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.761235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.761235 (E_RNA) where: Base-Base interactions energy: -398.477 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.001 local terms energy: -157.283181 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -537.055758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.055758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.055758 (E_RNA) where: Base-Base interactions energy: -387.930 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.002 local terms energy: -149.123943 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -539.301034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.301034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.301034 (E_RNA) where: Base-Base interactions energy: -381.105 where: short stacking energy: -141.237 Base-Backbone interact. energy: -0.004 local terms energy: -158.191640 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -523.321507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.321507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.321507 (E_RNA) where: Base-Base interactions energy: -380.189 where: short stacking energy: -136.753 Base-Backbone interact. energy: -0.011 local terms energy: -143.731456 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -476.206458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.206458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.206458 (E_RNA) where: Base-Base interactions energy: -332.464 where: short stacking energy: -121.503 Base-Backbone interact. energy: -1.459 local terms energy: -142.283171 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -34.587 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: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -466.505808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.505808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.505808 (E_RNA) where: Base-Base interactions energy: -343.003 where: short stacking energy: -128.574 Base-Backbone interact. energy: 0.182 local terms energy: -123.685107 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -32.670 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: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -287.840799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.840799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.840799 (E_RNA) where: Base-Base interactions energy: -179.120 where: short stacking energy: -74.026 Base-Backbone interact. energy: -1.033 local terms energy: -107.687839 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -145.158015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.158015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.158015 (E_RNA) where: Base-Base interactions energy: -79.705 where: short stacking energy: -34.374 Base-Backbone interact. energy: 1.313 local terms energy: -66.766124 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -7.931 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: 2.537 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -568.839789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.839789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.839789 (E_RNA) where: Base-Base interactions energy: -398.149 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.003 local terms energy: -170.688184 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -51.163 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: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -565.381240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.381240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.381240 (E_RNA) where: Base-Base interactions energy: -403.438 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.576 local terms energy: -161.366606 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -540.152937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.152937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.152937 (E_RNA) where: Base-Base interactions energy: -383.765 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.320 local terms energy: -156.067486 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -546.496259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.496259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.496259 (E_RNA) where: Base-Base interactions energy: -389.432 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.071 local terms energy: -156.992322 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -543.203410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.203410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.203410 (E_RNA) where: Base-Base interactions energy: -394.848 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.043 local terms energy: -148.312534 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -22.773 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: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -524.869235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.869235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.869235 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -150.904 Base-Backbone interact. energy: -0.131 local terms energy: -140.921681 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -471.287868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.287868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.287868 (E_RNA) where: Base-Base interactions energy: -333.500 where: short stacking energy: -126.077 Base-Backbone interact. energy: -0.753 local terms energy: -137.034062 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -36.418 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -451.019446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.019446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.019446 (E_RNA) where: Base-Base interactions energy: -318.842 where: short stacking energy: -119.293 Base-Backbone interact. energy: 2.460 local terms energy: -134.637853 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -315.042234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.042234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.042234 (E_RNA) where: Base-Base interactions energy: -195.941 where: short stacking energy: -81.469 Base-Backbone interact. energy: -0.619 local terms energy: -118.481951 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -22.453 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: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -173.981461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.981461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.981461 (E_RNA) where: Base-Base interactions energy: -96.574 where: short stacking energy: -55.153 Base-Backbone interact. energy: -0.484 local terms energy: -76.923546 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: 3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -574.977425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.977425 (E_RNA) where: Base-Base interactions energy: -405.879 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.055 local terms energy: -169.043252 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -558.271422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.271422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.271422 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.126 local terms energy: -158.629957 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -551.691446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.691446 (E_RNA) where: Base-Base interactions energy: -393.939 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.038 local terms energy: -157.714227 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -539.000798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.000798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.000798 (E_RNA) where: Base-Base interactions energy: -392.728 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.011 local terms energy: -146.262038 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -531.926750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.926750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.926750 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.153 local terms energy: -148.969530 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.344 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -529.782529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.782529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.782529 (E_RNA) where: Base-Base interactions energy: -377.522 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.117 local terms energy: -152.241393 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -23.704 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: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -459.056998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.056998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.056998 (E_RNA) where: Base-Base interactions energy: -334.164 where: short stacking energy: -127.614 Base-Backbone interact. energy: -0.165 local terms energy: -125.212736 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -460.128561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.128561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.128561 (E_RNA) where: Base-Base interactions energy: -344.009 where: short stacking energy: -120.663 Base-Backbone interact. energy: -1.855 local terms energy: -114.264306 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -31.711 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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -311.210144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.210144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.210144 (E_RNA) where: Base-Base interactions energy: -201.220 where: short stacking energy: -86.710 Base-Backbone interact. energy: -0.470 local terms energy: -109.519650 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -172.094777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.094777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.094777 (E_RNA) where: Base-Base interactions energy: -80.795 where: short stacking energy: -47.457 Base-Backbone interact. energy: -0.681 local terms energy: -90.946211 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -571.757433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.757433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.757433 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.001 local terms energy: -168.375067 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -565.858289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.858289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.858289 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.004 local terms energy: -161.482279 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -544.092065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.092065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.092065 (E_RNA) where: Base-Base interactions energy: -391.914 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.008 local terms energy: -152.169870 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -539.251050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.251050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.251050 (E_RNA) where: Base-Base interactions energy: -381.661 where: short stacking energy: -148.601 Base-Backbone interact. energy: -0.018 local terms energy: -157.572248 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -536.487086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.487086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.487086 (E_RNA) where: Base-Base interactions energy: -375.637 where: short stacking energy: -144.644 Base-Backbone interact. energy: -0.042 local terms energy: -160.808205 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -536.447753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.447753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.447753 (E_RNA) where: Base-Base interactions energy: -385.227 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.447 local terms energy: -150.865134 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -453.343928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.343928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.343928 (E_RNA) where: Base-Base interactions energy: -327.928 where: short stacking energy: -125.050 Base-Backbone interact. energy: -0.754 local terms energy: -124.890443 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -470.581557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.581557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.581557 (E_RNA) where: Base-Base interactions energy: -339.470 where: short stacking energy: -124.150 Base-Backbone interact. energy: -1.267 local terms energy: -129.844659 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -316.085389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.085389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.085389 (E_RNA) where: Base-Base interactions energy: -211.902 where: short stacking energy: -84.438 Base-Backbone interact. energy: -0.482 local terms energy: -103.700951 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -125.848408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.848408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.848408 (E_RNA) where: Base-Base interactions energy: -36.027 where: short stacking energy: -21.228 Base-Backbone interact. energy: -1.195 local terms energy: -88.625871 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: 2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -575.880890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.880890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.880890 (E_RNA) where: Base-Base interactions energy: -410.738 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.001 local terms energy: -165.142066 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -563.856199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.856199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856199 (E_RNA) where: Base-Base interactions energy: -403.964 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.001 local terms energy: -160.265523 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -552.097981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.097981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.097981 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.005 local terms energy: -146.899637 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -556.206285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.206285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.206285 (E_RNA) where: Base-Base interactions energy: -399.152 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.044 local terms energy: -157.010216 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -534.917886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.917886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.917886 (E_RNA) where: Base-Base interactions energy: -386.123 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.002 local terms energy: -148.793651 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -543.177750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.177750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.177750 (E_RNA) where: Base-Base interactions energy: -395.539 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.011 local terms energy: -147.627674 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -472.118552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.118552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.118552 (E_RNA) where: Base-Base interactions energy: -344.790 where: short stacking energy: -126.100 Base-Backbone interact. energy: -2.251 local terms energy: -125.077598 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -431.746498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.746498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.746498 (E_RNA) where: Base-Base interactions energy: -304.815 where: short stacking energy: -113.740 Base-Backbone interact. energy: -0.344 local terms energy: -126.587250 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -322.645734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.645734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.645734 (E_RNA) where: Base-Base interactions energy: -217.438 where: short stacking energy: -83.843 Base-Backbone interact. energy: -0.395 local terms energy: -104.812093 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -138.789672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.789672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.789672 (E_RNA) where: Base-Base interactions energy: -57.473 where: short stacking energy: -39.831 Base-Backbone interact. energy: 3.008 local terms energy: -84.325003 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: 2.752 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -571.563246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.563246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563246 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.043 local terms energy: -166.191772 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -552.736022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.736022 (E_RNA) where: Base-Base interactions energy: -393.189 where: short stacking energy: -156.727 Base-Backbone interact. energy: 1.145 local terms energy: -160.691263 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -575.369150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.369150 (E_RNA) where: Base-Base interactions energy: -409.722 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.007 local terms energy: -165.640310 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -545.514049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.514049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.514049 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.021 local terms energy: -151.250063 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -537.223884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.223884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.223884 (E_RNA) where: Base-Base interactions energy: -380.732 where: short stacking energy: -151.402 Base-Backbone interact. energy: -0.002 local terms energy: -156.490003 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -532.181175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.181175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.181175 (E_RNA) where: Base-Base interactions energy: -383.078 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.042 local terms energy: -149.061888 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -444.182389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.182389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.182389 (E_RNA) where: Base-Base interactions energy: -321.724 where: short stacking energy: -126.169 Base-Backbone interact. energy: 0.298 local terms energy: -122.755972 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -34.673 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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -437.016350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.016350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.016350 (E_RNA) where: Base-Base interactions energy: -320.908 where: short stacking energy: -120.840 Base-Backbone interact. energy: -0.198 local terms energy: -115.911036 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -319.765866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.765866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.765866 (E_RNA) where: Base-Base interactions energy: -230.050 where: short stacking energy: -83.898 Base-Backbone interact. energy: 0.279 local terms energy: -89.994758 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -128.365130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.365130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.365130 (E_RNA) where: Base-Base interactions energy: -41.708 where: short stacking energy: -31.865 Base-Backbone interact. energy: -0.606 local terms energy: -86.051074 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -549.649376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.649376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.649376 (E_RNA) where: Base-Base interactions energy: -397.416 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.002 local terms energy: -152.556861 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -565.828866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.828866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.828866 (E_RNA) where: Base-Base interactions energy: -406.866 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.005 local terms energy: -158.958037 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -23.698 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: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -554.809911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.809911 (E_RNA) where: Base-Base interactions energy: -400.123 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.700 local terms energy: -153.987351 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -549.133514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.133514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.133514 (E_RNA) where: Base-Base interactions energy: -388.093 where: short stacking energy: -148.965 Base-Backbone interact. energy: -0.001 local terms energy: -161.040203 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.287 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: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -529.744531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.744531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.744531 (E_RNA) where: Base-Base interactions energy: -384.380 where: short stacking energy: -147.073 Base-Backbone interact. energy: -0.020 local terms energy: -145.551432 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -518.218710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.218710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.218710 (E_RNA) where: Base-Base interactions energy: -376.582 where: short stacking energy: -143.487 Base-Backbone interact. energy: -0.004 local terms energy: -141.632544 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -453.172213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.172213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.172213 (E_RNA) where: Base-Base interactions energy: -336.744 where: short stacking energy: -123.253 Base-Backbone interact. energy: 6.901 local terms energy: -123.488965 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -456.041441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.041441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.041441 (E_RNA) where: Base-Base interactions energy: -331.628 where: short stacking energy: -124.033 Base-Backbone interact. energy: -1.773 local terms energy: -122.639893 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -306.897994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.897994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.897994 (E_RNA) where: Base-Base interactions energy: -209.904 where: short stacking energy: -89.087 Base-Backbone interact. energy: -0.151 local terms energy: -96.843513 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -124.636117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.636117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.636117 (E_RNA) where: Base-Base interactions energy: -38.995 where: short stacking energy: -21.432 Base-Backbone interact. energy: -0.613 local terms energy: -85.028545 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -0.563 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: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -565.720669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.720669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.720669 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.165 local terms energy: -158.958588 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -562.639129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.639129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.639129 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.001 local terms energy: -158.429136 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -557.048165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.048165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.048165 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.006 local terms energy: -161.343698 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -542.777059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.777059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.777059 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -152.223 Base-Backbone interact. energy: -0.003 local terms energy: -149.215892 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -532.457910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.457910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.457910 (E_RNA) where: Base-Base interactions energy: -392.368 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.024 local terms energy: -140.798865 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -520.641830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.641830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.641830 (E_RNA) where: Base-Base interactions energy: -378.625 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.068 local terms energy: -141.947965 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -455.327746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.327746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.327746 (E_RNA) where: Base-Base interactions energy: -312.519 where: short stacking energy: -113.496 Base-Backbone interact. energy: 0.549 local terms energy: -143.358520 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -454.951335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.951335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.951335 (E_RNA) where: Base-Base interactions energy: -331.539 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.487 local terms energy: -122.924665 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -30.488 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: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -333.820374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.820374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.820374 (E_RNA) where: Base-Base interactions energy: -203.408 where: short stacking energy: -82.965 Base-Backbone interact. energy: -0.292 local terms energy: -130.120543 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -128.054060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.054060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.054060 (E_RNA) where: Base-Base interactions energy: -47.682 where: short stacking energy: -34.866 Base-Backbone interact. energy: -0.122 local terms energy: -80.249807 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: 1.673 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: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -577.698708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.698708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.698708 (E_RNA) where: Base-Base interactions energy: -414.195 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.575 local terms energy: -162.939582 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.332 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: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -561.582895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.582895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.582895 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.001 local terms energy: -162.199995 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.321 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: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -551.908107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.908107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.908107 (E_RNA) where: Base-Base interactions energy: -401.528 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.001 local terms energy: -150.378705 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.433 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: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -553.836346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.836346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.836346 (E_RNA) where: Base-Base interactions energy: -395.912 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.003 local terms energy: -157.922073 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -515.579354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.579354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.579354 (E_RNA) where: Base-Base interactions energy: -364.594 where: short stacking energy: -140.986 Base-Backbone interact. energy: -0.002 local terms energy: -150.982468 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -44.362 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -525.887235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.887235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.887235 (E_RNA) where: Base-Base interactions energy: -380.884 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.186 local terms energy: -144.816915 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -450.815683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.815683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.815683 (E_RNA) where: Base-Base interactions energy: -325.190 where: short stacking energy: -118.141 Base-Backbone interact. energy: 1.436 local terms energy: -127.061974 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -430.309674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.309674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.309674 (E_RNA) where: Base-Base interactions energy: -300.828 where: short stacking energy: -116.390 Base-Backbone interact. energy: -1.378 local terms energy: -128.104311 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -32.039 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: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -306.587330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.587330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.587330 (E_RNA) where: Base-Base interactions energy: -201.234 where: short stacking energy: -87.984 Base-Backbone interact. energy: -0.037 local terms energy: -105.316373 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -133.612180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.612180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.612180 (E_RNA) where: Base-Base interactions energy: -41.109 where: short stacking energy: -37.194 Base-Backbone interact. energy: 3.481 local terms energy: -95.984562 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -572.020738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020738 (E_RNA) where: Base-Base interactions energy: -408.759 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.290 local terms energy: -162.972182 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -560.511630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.511630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.511630 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.653 local terms energy: -165.030853 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -550.830029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.830029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.830029 (E_RNA) where: Base-Base interactions energy: -393.920 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.028 local terms energy: -156.882119 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -543.055302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.055302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.055302 (E_RNA) where: Base-Base interactions energy: -384.068 where: short stacking energy: -148.014 Base-Backbone interact. energy: -0.705 local terms energy: -158.835793 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -21.031 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: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -526.217251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.217251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.217251 (E_RNA) where: Base-Base interactions energy: -377.190 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.003 local terms energy: -149.025005 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -511.521898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.521898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.521898 (E_RNA) where: Base-Base interactions energy: -380.211 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.285 local terms energy: -132.497398 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -471.356646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.356646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.356646 (E_RNA) where: Base-Base interactions energy: -336.321 where: short stacking energy: -130.887 Base-Backbone interact. energy: -0.081 local terms energy: -134.954020 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -429.445785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.445785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.445785 (E_RNA) where: Base-Base interactions energy: -304.864 where: short stacking energy: -117.032 Base-Backbone interact. energy: -0.689 local terms energy: -123.892972 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -28.899 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: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -311.987752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.987752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.987752 (E_RNA) where: Base-Base interactions energy: -214.924 where: short stacking energy: -80.280 Base-Backbone interact. energy: 0.223 local terms energy: -97.286729 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -120.342514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.342514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.342514 (E_RNA) where: Base-Base interactions energy: -38.400 where: short stacking energy: -37.441 Base-Backbone interact. energy: -0.367 local terms energy: -81.819336 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: 2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -569.798839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.798839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798839 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.009 local terms energy: -159.342814 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -26.350 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: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -556.634975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.634975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.634975 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.001 local terms energy: -153.693084 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -563.936121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.936121 (E_RNA) where: Base-Base interactions energy: -401.998 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.029 local terms energy: -161.909276 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.499 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -552.736058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.736058 (E_RNA) where: Base-Base interactions energy: -394.278 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.116 local terms energy: -158.445871 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -518.804368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.804368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.804368 (E_RNA) where: Base-Base interactions energy: -373.632 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.310 local terms energy: -144.861858 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -532.285988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.285988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.285988 (E_RNA) where: Base-Base interactions energy: -390.497 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.001 local terms energy: -141.788284 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -429.500806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.500806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.500806 (E_RNA) where: Base-Base interactions energy: -311.099 where: short stacking energy: -118.030 Base-Backbone interact. energy: -0.601 local terms energy: -117.800845 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -28.501 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: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -429.823015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.823015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.823015 (E_RNA) where: Base-Base interactions energy: -317.404 where: short stacking energy: -114.879 Base-Backbone interact. energy: -1.020 local terms energy: -111.399600 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -333.740409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.740409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.740409 (E_RNA) where: Base-Base interactions energy: -198.002 where: short stacking energy: -88.121 Base-Backbone interact. energy: -0.827 local terms energy: -134.911518 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -123.324064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.324064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.324064 (E_RNA) where: Base-Base interactions energy: -33.871 where: short stacking energy: -13.051 Base-Backbone interact. energy: 1.562 local terms energy: -91.014483 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: 4.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -571.106365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.106365 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.214 local terms energy: -162.405822 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.664 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: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -568.091529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.091529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.091529 (E_RNA) where: Base-Base interactions energy: -399.734 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.000 local terms energy: -168.388842 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -552.402273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.402273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.402273 (E_RNA) where: Base-Base interactions energy: -399.320 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.002 local terms energy: -153.080722 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -539.385042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.385042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.385042 (E_RNA) where: Base-Base interactions energy: -383.642 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.123 local terms energy: -155.619419 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -534.597380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.597380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.597380 (E_RNA) where: Base-Base interactions energy: -383.065 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.009 local terms energy: -151.523686 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -527.636152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.636152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.636152 (E_RNA) where: Base-Base interactions energy: -381.915 where: short stacking energy: -148.565 Base-Backbone interact. energy: -0.043 local terms energy: -145.677812 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -446.131170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.131170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.131170 (E_RNA) where: Base-Base interactions energy: -315.096 where: short stacking energy: -123.404 Base-Backbone interact. energy: -2.600 local terms energy: -128.435161 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -437.574303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.574303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.574303 (E_RNA) where: Base-Base interactions energy: -325.514 where: short stacking energy: -121.262 Base-Backbone interact. energy: 1.566 local terms energy: -113.626576 where: bonds (distance) C4'-P energy: -8.561 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -18.619 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: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -328.201824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.201824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.201824 (E_RNA) where: Base-Base interactions energy: -225.553 where: short stacking energy: -85.817 Base-Backbone interact. energy: -0.687 local terms energy: -101.961367 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -133.128175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.128175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.128175 (E_RNA) where: Base-Base interactions energy: -53.507 where: short stacking energy: -44.120 Base-Backbone interact. energy: -0.725 local terms energy: -78.896326 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -572.670792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670792 (E_RNA) where: Base-Base interactions energy: -408.290 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.280 local terms energy: -164.100294 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -559.885706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.885706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885706 (E_RNA) where: Base-Base interactions energy: -394.368 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.006 local terms energy: -165.511057 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -557.413784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.413784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.413784 (E_RNA) where: Base-Base interactions energy: -408.677 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.359 local terms energy: -148.377233 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -553.465602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.465602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.465602 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.000 local terms energy: -144.778579 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -19.377 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: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -535.519470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.519470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.519470 (E_RNA) where: Base-Base interactions energy: -383.189 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.590 local terms energy: -151.740540 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -531.285093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.285093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.285093 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -141.337 Base-Backbone interact. energy: -0.272 local terms energy: -158.121655 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -25.411 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -431.817477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.817477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.817477 (E_RNA) where: Base-Base interactions energy: -309.482 where: short stacking energy: -121.041 Base-Backbone interact. energy: 0.480 local terms energy: -122.815687 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -27.893 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: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -464.830735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.830735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.830735 (E_RNA) where: Base-Base interactions energy: -335.728 where: short stacking energy: -130.156 Base-Backbone interact. energy: -0.208 local terms energy: -128.894550 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -331.376735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.376735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.376735 (E_RNA) where: Base-Base interactions energy: -226.240 where: short stacking energy: -94.869 Base-Backbone interact. energy: -0.173 local terms energy: -104.963932 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -155.133168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.133168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.133168 (E_RNA) where: Base-Base interactions energy: -63.891 where: short stacking energy: -36.159 Base-Backbone interact. energy: -0.705 local terms energy: -90.537227 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -566.303574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.303574 (E_RNA) where: Base-Base interactions energy: -401.868 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.583 local terms energy: -163.934405 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -560.736844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.736844 (E_RNA) where: Base-Base interactions energy: -399.390 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.001 local terms energy: -161.345777 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -548.550965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.550965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.550965 (E_RNA) where: Base-Base interactions energy: -395.780 where: short stacking energy: -157.209 Base-Backbone interact. energy: 0.972 local terms energy: -153.816850 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -544.692497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.692497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.692497 (E_RNA) where: Base-Base interactions energy: -386.989 where: short stacking energy: -149.307 Base-Backbone interact. energy: -0.097 local terms energy: -157.606930 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -539.930027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.930027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.930027 (E_RNA) where: Base-Base interactions energy: -386.643 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.591 local terms energy: -152.696311 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -528.967363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.967363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.967363 (E_RNA) where: Base-Base interactions energy: -384.036 where: short stacking energy: -146.580 Base-Backbone interact. energy: -0.016 local terms energy: -144.915969 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -442.071982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.071982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.071982 (E_RNA) where: Base-Base interactions energy: -314.049 where: short stacking energy: -117.913 Base-Backbone interact. energy: -0.449 local terms energy: -127.573849 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -449.995215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.995215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.995215 (E_RNA) where: Base-Base interactions energy: -324.617 where: short stacking energy: -113.846 Base-Backbone interact. energy: 0.012 local terms energy: -125.691136 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -303.234276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.234276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.234276 (E_RNA) where: Base-Base interactions energy: -199.921 where: short stacking energy: -81.345 Base-Backbone interact. energy: -0.587 local terms energy: -103.265306 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -155.160994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.160994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.160994 (E_RNA) where: Base-Base interactions energy: -75.279 where: short stacking energy: -40.354 Base-Backbone interact. energy: 2.158 local terms energy: -82.040189 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -0.219 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: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -565.104344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.104344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.104344 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.124 local terms energy: -157.170536 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -24.855 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: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -562.661748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.661748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.661748 (E_RNA) where: Base-Base interactions energy: -403.578 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.012 local terms energy: -159.071416 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -555.193398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.193398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.193398 (E_RNA) where: Base-Base interactions energy: -390.568 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.024 local terms energy: -164.600983 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -536.870690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.870690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.870690 (E_RNA) where: Base-Base interactions energy: -381.499 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.616 local terms energy: -154.755678 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -43.970 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: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -542.642230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.642230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.642230 (E_RNA) where: Base-Base interactions energy: -388.772 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.049 local terms energy: -153.821291 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -522.070477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.070477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.070477 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -148.496 Base-Backbone interact. energy: -0.206 local terms energy: -143.341794 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -15.524 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -473.442731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.442731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.442731 (E_RNA) where: Base-Base interactions energy: -338.009 where: short stacking energy: -126.605 Base-Backbone interact. energy: 1.077 local terms energy: -136.752288 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -432.932014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.932014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.932014 (E_RNA) where: Base-Base interactions energy: -319.535 where: short stacking energy: -116.529 Base-Backbone interact. energy: 0.814 local terms energy: -114.211726 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -300.728413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.728413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.728413 (E_RNA) where: Base-Base interactions energy: -194.588 where: short stacking energy: -81.754 Base-Backbone interact. energy: -1.101 local terms energy: -105.039860 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -160.848568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.848568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.848568 (E_RNA) where: Base-Base interactions energy: -75.257 where: short stacking energy: -43.322 Base-Backbone interact. energy: 1.296 local terms energy: -86.887839 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -562.678626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.678626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.678626 (E_RNA) where: Base-Base interactions energy: -395.779 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.005 local terms energy: -167.623303 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.620 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: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -560.727319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.727319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.727319 (E_RNA) where: Base-Base interactions energy: -401.830 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.006 local terms energy: -158.891197 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -549.849610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.849610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.849610 (E_RNA) where: Base-Base interactions energy: -401.001 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.005 local terms energy: -148.843701 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.390 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: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -542.204481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.204481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.204481 (E_RNA) where: Base-Base interactions energy: -395.296 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.045 local terms energy: -146.863602 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -544.399855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.399855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.399855 (E_RNA) where: Base-Base interactions energy: -390.927 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.003 local terms energy: -153.470114 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -534.288300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.288300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.288300 (E_RNA) where: Base-Base interactions energy: -387.961 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.014 local terms energy: -146.313301 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -476.052381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.052381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.052381 (E_RNA) where: Base-Base interactions energy: -350.659 where: short stacking energy: -124.375 Base-Backbone interact. energy: 0.060 local terms energy: -125.453187 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -409.453090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.453090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.453090 (E_RNA) where: Base-Base interactions energy: -289.373 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.936 local terms energy: -119.143422 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -25.047 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: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -317.030184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.030184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.030184 (E_RNA) where: Base-Base interactions energy: -205.550 where: short stacking energy: -72.893 Base-Backbone interact. energy: -0.333 local terms energy: -111.147029 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -20.137 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: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -164.728027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.728027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.728027 (E_RNA) where: Base-Base interactions energy: -77.507 where: short stacking energy: -49.213 Base-Backbone interact. energy: -0.369 local terms energy: -86.851492 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -570.465399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.465399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.465399 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.001 local terms energy: -161.177131 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -557.952529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.952529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.952529 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.308 local terms energy: -159.451240 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.252 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: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -545.518539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.518539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.518539 (E_RNA) where: Base-Base interactions energy: -388.601 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.613 local terms energy: -156.423750 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -540.918766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.918766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.918766 (E_RNA) where: Base-Base interactions energy: -391.326 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.004 local terms energy: -149.589230 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -535.699671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.699671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.699671 (E_RNA) where: Base-Base interactions energy: -384.267 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.545 local terms energy: -150.888344 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -23.618 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: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -530.519690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.519690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.519690 (E_RNA) where: Base-Base interactions energy: -374.368 where: short stacking energy: -149.646 Base-Backbone interact. energy: -0.001 local terms energy: -156.150415 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -463.638664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.638664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.638664 (E_RNA) where: Base-Base interactions energy: -344.642 where: short stacking energy: -130.254 Base-Backbone interact. energy: -0.031 local terms energy: -118.966286 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -12.851 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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -429.074505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.074505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.074505 (E_RNA) where: Base-Base interactions energy: -303.589 where: short stacking energy: -117.178 Base-Backbone interact. energy: 0.958 local terms energy: -126.442695 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -14.913 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: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -316.678364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.678364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.678364 (E_RNA) where: Base-Base interactions energy: -208.479 where: short stacking energy: -85.865 Base-Backbone interact. energy: -0.514 local terms energy: -107.685343 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -120.651512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.651512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.651512 (E_RNA) where: Base-Base interactions energy: -48.177 where: short stacking energy: -38.104 Base-Backbone interact. energy: 0.893 local terms energy: -73.367839 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: 2.934 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: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -571.140391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.140391 (E_RNA) where: Base-Base interactions energy: -401.775 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.003 local terms energy: -169.363110 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.945 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: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -560.883933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.883933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883933 (E_RNA) where: Base-Base interactions energy: -398.452 where: short stacking energy: -163.899 Base-Backbone interact. energy: 0.730 local terms energy: -164.051158 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.603 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: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -534.683509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.683509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.683509 (E_RNA) where: Base-Base interactions energy: -382.670 where: short stacking energy: -151.849 Base-Backbone interact. energy: 0.018 local terms energy: -154.466127 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -545.757684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.757684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.757684 (E_RNA) where: Base-Base interactions energy: -384.756 where: short stacking energy: -152.180 Base-Backbone interact. energy: -0.001 local terms energy: -161.000418 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -525.359182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.359182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.359182 (E_RNA) where: Base-Base interactions energy: -377.044 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.002 local terms energy: -148.313175 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -529.460519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.460519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.460519 (E_RNA) where: Base-Base interactions energy: -382.823 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.003 local terms energy: -146.633987 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -478.471698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.471698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.471698 (E_RNA) where: Base-Base interactions energy: -364.601 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.050 local terms energy: -113.819844 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -30.052 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -435.480811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.480811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.480811 (E_RNA) where: Base-Base interactions energy: -311.191 where: short stacking energy: -112.545 Base-Backbone interact. energy: -0.956 local terms energy: -123.333948 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -28.838 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: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -290.945731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.945731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.945731 (E_RNA) where: Base-Base interactions energy: -207.587 where: short stacking energy: -86.811 Base-Backbone interact. energy: -0.296 local terms energy: -84.236704 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -138.504483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.504483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.504483 (E_RNA) where: Base-Base interactions energy: -52.152 where: short stacking energy: -35.030 Base-Backbone interact. energy: -0.330 local terms energy: -86.022184 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -571.932730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.932730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.932730 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.003 local terms energy: -172.164303 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -563.747288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.747288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.747288 (E_RNA) where: Base-Base interactions energy: -403.464 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.577 local terms energy: -159.705690 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -554.139043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.139043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.139043 (E_RNA) where: Base-Base interactions energy: -398.603 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.002 local terms energy: -155.533563 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -538.587490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.587490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587490 (E_RNA) where: Base-Base interactions energy: -383.729 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.041 local terms energy: -154.817524 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -533.319969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.319969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.319969 (E_RNA) where: Base-Base interactions energy: -382.062 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.848 local terms energy: -150.409640 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -533.939820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.939820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.939820 (E_RNA) where: Base-Base interactions energy: -380.467 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.182 local terms energy: -153.290582 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -478.966053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.966053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.966053 (E_RNA) where: Base-Base interactions energy: -344.055 where: short stacking energy: -131.900 Base-Backbone interact. energy: 1.285 local terms energy: -136.195938 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -426.297628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.297628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.297628 (E_RNA) where: Base-Base interactions energy: -305.210 where: short stacking energy: -116.469 Base-Backbone interact. energy: 0.745 local terms energy: -122.999948 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -308.837649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.837649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.837649 (E_RNA) where: Base-Base interactions energy: -219.905 where: short stacking energy: -96.168 Base-Backbone interact. energy: -0.349 local terms energy: -88.583449 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -12.678 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -155.766109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.766109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.766109 (E_RNA) where: Base-Base interactions energy: -79.258 where: short stacking energy: -36.540 Base-Backbone interact. energy: -0.078 local terms energy: -76.430915 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -572.965928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.965928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.965928 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.013 local terms energy: -168.020374 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -564.986141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.986141 (E_RNA) where: Base-Base interactions energy: -402.097 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.211 local terms energy: -162.677819 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.392 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -562.122070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.122070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.122070 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.240 local terms energy: -165.581628 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -51.365 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: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -547.880821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.880821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.880821 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.076 local terms energy: -160.896699 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -531.536516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.536516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.536516 (E_RNA) where: Base-Base interactions energy: -377.954 where: short stacking energy: -142.814 Base-Backbone interact. energy: -0.007 local terms energy: -153.575684 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -539.874605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.874605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.874605 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.271 local terms energy: -142.813396 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.331 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -457.517475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.517475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.517475 (E_RNA) where: Base-Base interactions energy: -332.410 where: short stacking energy: -124.360 Base-Backbone interact. energy: -0.231 local terms energy: -124.992954 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -18.956 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: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -442.543991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.543991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.543991 (E_RNA) where: Base-Base interactions energy: -310.971 where: short stacking energy: -123.804 Base-Backbone interact. energy: -0.777 local terms energy: -130.796016 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -26.791 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: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -293.087547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.087547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.087547 (E_RNA) where: Base-Base interactions energy: -181.639 where: short stacking energy: -79.022 Base-Backbone interact. energy: -0.251 local terms energy: -111.693758 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -120.870704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.870704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.870704 (E_RNA) where: Base-Base interactions energy: -37.075 where: short stacking energy: -35.069 Base-Backbone interact. energy: 0.019 local terms energy: -83.815087 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -2.558 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: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -572.444363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.444363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.444363 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.364 local terms energy: -172.303408 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -564.513625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.513625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.513625 (E_RNA) where: Base-Base interactions energy: -403.792 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.042 local terms energy: -160.679796 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -559.199552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.199552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.199552 (E_RNA) where: Base-Base interactions energy: -391.403 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.025 local terms energy: -167.770839 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.944 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: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -547.807431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807431 (E_RNA) where: Base-Base interactions energy: -393.747 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.001 local terms energy: -154.059404 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.715 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: 312 Temperature: 1.100000 Total energy: -535.216721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.216721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.216721 (E_RNA) where: Base-Base interactions energy: -375.767 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.000 local terms energy: -159.449564 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -529.815022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.815022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.815022 (E_RNA) where: Base-Base interactions energy: -372.757 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.291 local terms energy: -156.766930 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -468.036322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.036322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.036322 (E_RNA) where: Base-Base interactions energy: -330.882 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.941 local terms energy: -136.825722 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -457.611716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.611716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.611716 (E_RNA) where: Base-Base interactions energy: -333.793 where: short stacking energy: -124.936 Base-Backbone interact. energy: -0.610 local terms energy: -123.209311 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -120.677090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.677090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.677090 (E_RNA) where: Base-Base interactions energy: -41.925 where: short stacking energy: -23.365 Base-Backbone interact. energy: -0.311 local terms energy: -78.669335 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: 9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -203.222902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.222902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.222902 (E_RNA) where: Base-Base interactions energy: -132.039 where: short stacking energy: -53.550 Base-Backbone interact. energy: -1.059 local terms energy: -70.125168 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -3.618 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -578.197774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.197774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.197774 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.002 local terms energy: -165.355418 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -555.659957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.659957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.659957 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.170 local terms energy: -156.817913 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -22.483 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -563.415398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.415398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.415398 (E_RNA) where: Base-Base interactions energy: -399.949 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.001 local terms energy: -163.650950 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -545.867531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.867531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.867531 (E_RNA) where: Base-Base interactions energy: -385.995 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.065 local terms energy: -159.806949 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -23.568 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: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -536.767781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.767781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767781 (E_RNA) where: Base-Base interactions energy: -383.373 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.292 local terms energy: -153.102011 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -456.727909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.727909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.727909 (E_RNA) where: Base-Base interactions energy: -329.487 where: short stacking energy: -123.818 Base-Backbone interact. energy: -1.110 local terms energy: -126.131354 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -34.702 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: 313 Temperature: 1.200000 Total energy: -531.801157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.801157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.801157 (E_RNA) where: Base-Base interactions energy: -387.322 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.583 local terms energy: -143.896594 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -433.283272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.283272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.283272 (E_RNA) where: Base-Base interactions energy: -314.367 where: short stacking energy: -123.259 Base-Backbone interact. energy: -0.158 local terms energy: -118.758390 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -28.727 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -132.655503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.655503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.655503 (E_RNA) where: Base-Base interactions energy: -43.615 where: short stacking energy: -42.842 Base-Backbone interact. energy: -0.543 local terms energy: -88.498017 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: 0.956 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -235.062197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.062197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.062197 (E_RNA) where: Base-Base interactions energy: -158.082 where: short stacking energy: -73.261 Base-Backbone interact. energy: 0.305 local terms energy: -77.285029 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -568.497541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.497541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.497541 (E_RNA) where: Base-Base interactions energy: -397.617 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.177 local terms energy: -170.704242 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -559.698771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.698771 (E_RNA) where: Base-Base interactions energy: -393.064 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.000 local terms energy: -166.634777 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -24.161 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: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -551.117035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.117035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.117035 (E_RNA) where: Base-Base interactions energy: -395.377 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.009 local terms energy: -155.731060 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -541.769722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.769722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.769722 (E_RNA) where: Base-Base interactions energy: -390.073 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.002 local terms energy: -151.695208 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -23.451 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: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -543.498729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.498729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.498729 (E_RNA) where: Base-Base interactions energy: -389.770 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.239 local terms energy: -153.792511 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -470.240241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.240241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.240241 (E_RNA) where: Base-Base interactions energy: -349.169 where: short stacking energy: -128.856 Base-Backbone interact. energy: 1.762 local terms energy: -122.832878 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.995 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: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -526.596712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.596712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.596712 (E_RNA) where: Base-Base interactions energy: -383.858 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.088 local terms energy: -142.650808 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.503 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: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -441.350470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.350470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.350470 (E_RNA) where: Base-Base interactions energy: -328.089 where: short stacking energy: -116.859 Base-Backbone interact. energy: -0.222 local terms energy: -113.039381 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -252.392075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.392075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.392075 (E_RNA) where: Base-Base interactions energy: -158.387 where: short stacking energy: -81.170 Base-Backbone interact. energy: 0.538 local terms energy: -94.935977 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -135.920751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.920751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.920751 (E_RNA) where: Base-Base interactions energy: -51.377 where: short stacking energy: -37.490 Base-Backbone interact. energy: -0.491 local terms energy: -85.893654 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -575.141732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141732 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.042 local terms energy: -161.578427 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -25.171 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: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -552.138538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.138538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.138538 (E_RNA) where: Base-Base interactions energy: -393.724 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.001 local terms energy: -158.413814 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -27.944 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -553.574493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.574493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.574493 (E_RNA) where: Base-Base interactions energy: -398.385 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.052 local terms energy: -155.188529 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -532.727272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.727272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.727272 (E_RNA) where: Base-Base interactions energy: -388.939 where: short stacking energy: -148.608 Base-Backbone interact. energy: -0.150 local terms energy: -143.637725 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -19.241 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: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -528.990543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.990543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.990543 (E_RNA) where: Base-Base interactions energy: -388.519 where: short stacking energy: -153.300 Base-Backbone interact. energy: 0.805 local terms energy: -141.347090 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -534.835653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.835653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.835653 (E_RNA) where: Base-Base interactions energy: -382.226 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.298 local terms energy: -152.311128 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -478.753177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.753177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.753177 (E_RNA) where: Base-Base interactions energy: -340.812 where: short stacking energy: -132.455 Base-Backbone interact. energy: 0.939 local terms energy: -138.880780 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -479.302376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.302376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.302376 (E_RNA) where: Base-Base interactions energy: -340.128 where: short stacking energy: -129.668 Base-Backbone interact. energy: -1.176 local terms energy: -137.998627 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -32.959 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: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -243.347289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.347289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.347289 (E_RNA) where: Base-Base interactions energy: -143.060 where: short stacking energy: -60.423 Base-Backbone interact. energy: 2.829 local terms energy: -103.115500 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -14.850 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: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -135.503165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.503165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.503165 (E_RNA) where: Base-Base interactions energy: -47.407 where: short stacking energy: -39.567 Base-Backbone interact. energy: 1.351 local terms energy: -89.446631 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -4.025 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: 316 Temperature: 0.900000 Total energy: -568.359337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.359337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.359337 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.005 local terms energy: -158.299157 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.067 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -546.218501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.218501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.218501 (E_RNA) where: Base-Base interactions energy: -397.975 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.159 local terms energy: -148.084570 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -16.458 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: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -534.647349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.647349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.647349 (E_RNA) where: Base-Base interactions energy: -377.512 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.002 local terms energy: -157.133926 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -532.979774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.979774 (E_RNA) where: Base-Base interactions energy: -384.684 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.094 local terms energy: -148.283278 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -550.154422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.154422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.154422 (E_RNA) where: Base-Base interactions energy: -390.804 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.596 local terms energy: -158.754719 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -536.027055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.027055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.027055 (E_RNA) where: Base-Base interactions energy: -393.327 where: short stacking energy: -152.738 Base-Backbone interact. energy: -0.005 local terms energy: -142.695182 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -486.602817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.602817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.602817 (E_RNA) where: Base-Base interactions energy: -350.473 where: short stacking energy: -127.045 Base-Backbone interact. energy: -1.338 local terms energy: -134.792256 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -33.415 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: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -442.895909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.895909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.895909 (E_RNA) where: Base-Base interactions energy: -314.932 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.855 local terms energy: -127.314673 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -277.766962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.766962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.766962 (E_RNA) where: Base-Base interactions energy: -166.899 where: short stacking energy: -76.142 Base-Backbone interact. energy: 1.134 local terms energy: -112.532233 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -138.879382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.879382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.879382 (E_RNA) where: Base-Base interactions energy: -52.439 where: short stacking energy: -41.737 Base-Backbone interact. energy: 5.261 local terms energy: -91.701429 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -16.699 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: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -566.200437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.200437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.200437 (E_RNA) where: Base-Base interactions energy: -404.889 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.005 local terms energy: -161.306428 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.289 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: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -543.648014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.648014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.648014 (E_RNA) where: Base-Base interactions energy: -388.227 where: short stacking energy: -152.635 Base-Backbone interact. energy: -0.013 local terms energy: -155.408152 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -20.647 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: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -546.142680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.142680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.142680 (E_RNA) where: Base-Base interactions energy: -390.164 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.004 local terms energy: -155.974820 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -545.885366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.885366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.885366 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.006 local terms energy: -152.122960 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -539.286612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.286612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.286612 (E_RNA) where: Base-Base interactions energy: -389.333 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.430 local terms energy: -149.628222 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -523.896316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.896316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.896316 (E_RNA) where: Base-Base interactions energy: -372.030 where: short stacking energy: -145.554 Base-Backbone interact. energy: -0.109 local terms energy: -151.757544 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -451.958150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.958150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.958150 (E_RNA) where: Base-Base interactions energy: -322.587 where: short stacking energy: -119.099 Base-Backbone interact. energy: -1.097 local terms energy: -128.273416 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -33.460 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: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -452.128857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.128857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.128857 (E_RNA) where: Base-Base interactions energy: -331.749 where: short stacking energy: -125.441 Base-Backbone interact. energy: 0.249 local terms energy: -120.628894 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -290.774212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.774212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.774212 (E_RNA) where: Base-Base interactions energy: -189.752 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.425 local terms energy: -101.693500 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -12.104 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -137.554202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.554202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.554202 (E_RNA) where: Base-Base interactions energy: -46.350 where: short stacking energy: -31.612 Base-Backbone interact. energy: 0.671 local terms energy: -91.875386 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -2.867 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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -556.584941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.584941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.584941 (E_RNA) where: Base-Base interactions energy: -403.326 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.827 local terms energy: -152.432128 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -554.995280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.995280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.995280 (E_RNA) where: Base-Base interactions energy: -389.244 where: short stacking energy: -150.683 Base-Backbone interact. energy: -0.015 local terms energy: -165.735973 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -550.580929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.580929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.580929 (E_RNA) where: Base-Base interactions energy: -393.006 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.362 local terms energy: -157.213261 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -547.614340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.614340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.614340 (E_RNA) where: Base-Base interactions energy: -389.322 where: short stacking energy: -153.263 Base-Backbone interact. energy: 0.504 local terms energy: -158.796582 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -535.670767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.670767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.670767 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.003 local terms energy: -145.219772 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -506.275925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.275925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.275925 (E_RNA) where: Base-Base interactions energy: -371.139 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.369 local terms energy: -135.366240 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -469.465952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.465952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.465952 (E_RNA) where: Base-Base interactions energy: -338.889 where: short stacking energy: -130.561 Base-Backbone interact. energy: -1.170 local terms energy: -129.406612 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -36.643 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: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -463.628084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.628084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.628084 (E_RNA) where: Base-Base interactions energy: -330.295 where: short stacking energy: -129.603 Base-Backbone interact. energy: 3.612 local terms energy: -136.945099 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -310.114569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.114569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.114569 (E_RNA) where: Base-Base interactions energy: -214.035 where: short stacking energy: -83.072 Base-Backbone interact. energy: 1.210 local terms energy: -97.289624 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -16.753 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: 318 Temperature: 1.350000 Total energy: -134.114943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.114943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.114943 (E_RNA) where: Base-Base interactions energy: -49.970 where: short stacking energy: -38.115 Base-Backbone interact. energy: -0.454 local terms energy: -83.690684 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: 2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -562.890907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.890907 (E_RNA) where: Base-Base interactions energy: -398.938 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.306 local terms energy: -163.647098 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -557.554784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.554784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.554784 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.003 local terms energy: -162.593288 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -555.492685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492685 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.576 local terms energy: -153.646120 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -540.685986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.685986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.685986 (E_RNA) where: Base-Base interactions energy: -382.612 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.034 local terms energy: -158.040333 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -533.063615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.063615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.063615 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.178 local terms energy: -145.988538 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -22.099 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: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -469.443572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.443572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.443572 (E_RNA) where: Base-Base interactions energy: -325.668 where: short stacking energy: -118.744 Base-Backbone interact. energy: -0.538 local terms energy: -143.237767 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -36.955 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: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -506.511387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.511387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.511387 (E_RNA) where: Base-Base interactions energy: -365.171 where: short stacking energy: -149.807 Base-Backbone interact. energy: 0.720 local terms energy: -142.762555 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -445.954169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.954169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.954169 (E_RNA) where: Base-Base interactions energy: -336.083 where: short stacking energy: -125.570 Base-Backbone interact. energy: 3.754 local terms energy: -113.625373 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -315.521063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.521063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.521063 (E_RNA) where: Base-Base interactions energy: -204.644 where: short stacking energy: -93.745 Base-Backbone interact. energy: 0.261 local terms energy: -111.138003 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -137.142796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.142796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.142796 (E_RNA) where: Base-Base interactions energy: -48.025 where: short stacking energy: -26.320 Base-Backbone interact. energy: -0.727 local terms energy: -88.390642 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: 4.200 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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -567.829182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.829182 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.054 local terms energy: -166.434342 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -559.770439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.770439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.770439 (E_RNA) where: Base-Base interactions energy: -407.536 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.043 local terms energy: -152.191518 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.617 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: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -545.484725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.484725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.484725 (E_RNA) where: Base-Base interactions energy: -384.614 where: short stacking energy: -149.474 Base-Backbone interact. energy: -0.010 local terms energy: -160.860664 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -541.673216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.673216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.673216 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.421 local terms energy: -152.079546 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -530.717010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.717010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.717010 (E_RNA) where: Base-Base interactions energy: -381.599 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.004 local terms energy: -149.114000 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -429.396134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.396134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.396134 (E_RNA) where: Base-Base interactions energy: -297.822 where: short stacking energy: -115.373 Base-Backbone interact. energy: 0.262 local terms energy: -131.835745 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -512.124815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.124815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.124815 (E_RNA) where: Base-Base interactions energy: -372.433 where: short stacking energy: -143.104 Base-Backbone interact. energy: -0.643 local terms energy: -139.049095 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -452.764284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.764284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.764284 (E_RNA) where: Base-Base interactions energy: -326.817 where: short stacking energy: -124.681 Base-Backbone interact. energy: -1.076 local terms energy: -124.871294 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -312.268310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.268310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.268310 (E_RNA) where: Base-Base interactions energy: -198.597 where: short stacking energy: -92.362 Base-Backbone interact. energy: 1.589 local terms energy: -115.259657 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -120.435827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.435827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.435827 (E_RNA) where: Base-Base interactions energy: -43.895 where: short stacking energy: -30.827 Base-Backbone interact. energy: -0.500 local terms energy: -76.040506 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: 4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -566.981438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.981438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.981438 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.037 local terms energy: -158.320588 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -552.155574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.155574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.155574 (E_RNA) where: Base-Base interactions energy: -392.225 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.018 local terms energy: -159.913004 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -47.428 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: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -553.282621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.282621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.282621 (E_RNA) where: Base-Base interactions energy: -391.722 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.005 local terms energy: -161.555132 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -538.286548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.286548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.286548 (E_RNA) where: Base-Base interactions energy: -380.544 where: short stacking energy: -142.500 Base-Backbone interact. energy: 1.560 local terms energy: -159.302913 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -45.141 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: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -554.904823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.904823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.904823 (E_RNA) where: Base-Base interactions energy: -402.283 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.001 local terms energy: -152.620913 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -519.699753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.699753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.699753 (E_RNA) where: Base-Base interactions energy: -372.275 where: short stacking energy: -140.377 Base-Backbone interact. energy: -0.003 local terms energy: -147.422009 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -20.266 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -416.095477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.095477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.095477 (E_RNA) where: Base-Base interactions energy: -304.421 where: short stacking energy: -110.685 Base-Backbone interact. energy: -0.285 local terms energy: -111.389301 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -445.202358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.202358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.202358 (E_RNA) where: Base-Base interactions energy: -317.800 where: short stacking energy: -120.973 Base-Backbone interact. energy: -0.806 local terms energy: -126.595862 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -326.219738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.219738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.219738 (E_RNA) where: Base-Base interactions energy: -221.293 where: short stacking energy: -87.076 Base-Backbone interact. energy: 0.860 local terms energy: -106.015160 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -136.195191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.195191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.195191 (E_RNA) where: Base-Base interactions energy: -77.245 where: short stacking energy: -39.689 Base-Backbone interact. energy: -0.860 local terms energy: -58.089390 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -570.336528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.336528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.336528 (E_RNA) where: Base-Base interactions energy: -404.470 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.010 local terms energy: -165.857009 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -558.130031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.130031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.130031 (E_RNA) where: Base-Base interactions energy: -410.199 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.003 local terms energy: -147.927573 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -51.826 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -542.307218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.307218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.307218 (E_RNA) where: Base-Base interactions energy: -386.066 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.087 local terms energy: -156.154664 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -539.126653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.126653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.126653 (E_RNA) where: Base-Base interactions energy: -390.601 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.206 local terms energy: -148.318928 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -539.248460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.248460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.248460 (E_RNA) where: Base-Base interactions energy: -390.310 where: short stacking energy: -157.413 Base-Backbone interact. energy: 1.027 local terms energy: -149.965945 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -518.366313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.366313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.366313 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.624 local terms energy: -140.585282 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.192 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -459.426299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.426299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.426299 (E_RNA) where: Base-Base interactions energy: -332.246 where: short stacking energy: -121.021 Base-Backbone interact. energy: -0.521 local terms energy: -126.659998 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -19.024 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: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -446.354016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.354016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.354016 (E_RNA) where: Base-Base interactions energy: -328.927 where: short stacking energy: -123.236 Base-Backbone interact. energy: -0.451 local terms energy: -116.975694 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -32.018 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: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -293.115470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.115470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.115470 (E_RNA) where: Base-Base interactions energy: -203.908 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.581 local terms energy: -88.625968 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -169.385866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.385866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.385866 (E_RNA) where: Base-Base interactions energy: -81.205 where: short stacking energy: -45.413 Base-Backbone interact. energy: -0.917 local terms energy: -87.263663 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -17.371 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: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -568.572907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.572907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572907 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.413 local terms energy: -162.869911 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -551.323597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323597 (E_RNA) where: Base-Base interactions energy: -394.906 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.061 local terms energy: -156.356248 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -541.954264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.954264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.954264 (E_RNA) where: Base-Base interactions energy: -395.774 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.079 local terms energy: -146.100898 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -19.021 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: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -545.143247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.143247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.143247 (E_RNA) where: Base-Base interactions energy: -397.914 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.064 local terms energy: -147.165760 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -538.253781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.253781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.253781 (E_RNA) where: Base-Base interactions energy: -388.691 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.030 local terms energy: -149.532544 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -532.322764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.322764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.322764 (E_RNA) where: Base-Base interactions energy: -386.426 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.007 local terms energy: -145.889615 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -19.688 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: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -471.903291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.903291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.903291 (E_RNA) where: Base-Base interactions energy: -340.270 where: short stacking energy: -130.144 Base-Backbone interact. energy: -1.155 local terms energy: -130.478766 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -428.977762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.977762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.977762 (E_RNA) where: Base-Base interactions energy: -305.289 where: short stacking energy: -123.195 Base-Backbone interact. energy: -0.576 local terms energy: -123.113603 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -29.224 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -296.177362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.177362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.177362 (E_RNA) where: Base-Base interactions energy: -188.615 where: short stacking energy: -84.632 Base-Backbone interact. energy: -0.598 local terms energy: -106.964673 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -162.450108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.450108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.450108 (E_RNA) where: Base-Base interactions energy: -76.038 where: short stacking energy: -43.083 Base-Backbone interact. energy: -0.638 local terms energy: -85.774148 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: 6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -563.972275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.972275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.972275 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.006 local terms energy: -155.887480 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -559.839706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839706 (E_RNA) where: Base-Base interactions energy: -396.489 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.013 local terms energy: -163.337836 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -23.721 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: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -552.697319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.697319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.697319 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.003 local terms energy: -155.860376 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -539.705880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.705880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.705880 (E_RNA) where: Base-Base interactions energy: -384.394 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.309 local terms energy: -155.003235 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -545.669928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.669928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.669928 (E_RNA) where: Base-Base interactions energy: -386.561 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.009 local terms energy: -159.110675 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.907 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: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -518.713199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.713199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.713199 (E_RNA) where: Base-Base interactions energy: -377.889 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.081 local terms energy: -141.518154 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -16.813 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: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -462.270317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.270317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.270317 (E_RNA) where: Base-Base interactions energy: -332.118 where: short stacking energy: -134.902 Base-Backbone interact. energy: 1.996 local terms energy: -132.148997 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -423.105524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.105524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.105524 (E_RNA) where: Base-Base interactions energy: -307.833 where: short stacking energy: -121.206 Base-Backbone interact. energy: -0.853 local terms energy: -114.418967 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -29.245 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: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -325.258401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.258401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.258401 (E_RNA) where: Base-Base interactions energy: -214.496 where: short stacking energy: -89.324 Base-Backbone interact. energy: 0.844 local terms energy: -111.606619 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -194.005323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.005323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.005323 (E_RNA) where: Base-Base interactions energy: -108.950 where: short stacking energy: -60.785 Base-Backbone interact. energy: -0.355 local terms energy: -84.700059 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -6.312 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: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -563.625855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.625855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.625855 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.003 local terms energy: -152.622927 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -550.907221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.907221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.907221 (E_RNA) where: Base-Base interactions energy: -394.335 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.021 local terms energy: -156.550935 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -28.268 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -553.127163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.127163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.127163 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.403 local terms energy: -154.624353 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -47.638 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: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -543.267052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.267052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.267052 (E_RNA) where: Base-Base interactions energy: -386.572 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.224 local terms energy: -156.470850 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -50.783 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: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -544.060852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.060852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.060852 (E_RNA) where: Base-Base interactions energy: -391.000 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.003 local terms energy: -153.892970 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -520.410989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.410989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.410989 (E_RNA) where: Base-Base interactions energy: -374.559 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.043 local terms energy: -145.809702 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -21.513 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: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -450.768249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.768249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.768249 (E_RNA) where: Base-Base interactions energy: -319.896 where: short stacking energy: -121.884 Base-Backbone interact. energy: 0.609 local terms energy: -131.481608 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -36.763 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: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -406.119035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.119035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.119035 (E_RNA) where: Base-Base interactions energy: -291.077 where: short stacking energy: -111.361 Base-Backbone interact. energy: -0.042 local terms energy: -114.999754 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -337.198125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.198125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.198125 (E_RNA) where: Base-Base interactions energy: -224.249 where: short stacking energy: -93.761 Base-Backbone interact. energy: -0.022 local terms energy: -113.784904 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -181.800383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800383 (E_RNA) where: Base-Base interactions energy: -91.404 where: short stacking energy: -48.942 Base-Backbone interact. energy: -0.450 local terms energy: -90.683683 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -555.888335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.888335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.888335 (E_RNA) where: Base-Base interactions energy: -397.773 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.002 local terms energy: -158.113667 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -23.999 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -564.254560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.254560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.254560 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.043 local terms energy: -152.724585 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -551.725344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.725344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.725344 (E_RNA) where: Base-Base interactions energy: -392.590 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.005 local terms energy: -159.130381 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -544.656750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.656750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.656750 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.001 local terms energy: -145.593926 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -540.503737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.503737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.503737 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -151.270 Base-Backbone interact. energy: -1.027 local terms energy: -150.836737 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -17.159 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: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -527.940811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.940811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.940811 (E_RNA) where: Base-Base interactions energy: -389.846 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.040 local terms energy: -138.054698 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -456.452181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.452181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.452181 (E_RNA) where: Base-Base interactions energy: -335.144 where: short stacking energy: -132.228 Base-Backbone interact. energy: -0.332 local terms energy: -120.976103 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -396.259672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.259672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.259672 (E_RNA) where: Base-Base interactions energy: -277.687 where: short stacking energy: -100.290 Base-Backbone interact. energy: 0.712 local terms energy: -119.284871 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -298.741266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.741266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.741266 (E_RNA) where: Base-Base interactions energy: -202.339 where: short stacking energy: -91.512 Base-Backbone interact. energy: -0.142 local terms energy: -96.260385 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -186.954840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.954840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.954840 (E_RNA) where: Base-Base interactions energy: -96.778 where: short stacking energy: -42.676 Base-Backbone interact. energy: 0.561 local terms energy: -91.651478 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -563.010793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.010793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.010793 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.002 local terms energy: -148.224552 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.449 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: 327 Temperature: 0.950000 Total energy: -561.337809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.337809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.337809 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.007 local terms energy: -157.648884 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -550.316882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.316882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.316882 (E_RNA) where: Base-Base interactions energy: -395.600 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.001 local terms energy: -154.715694 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -542.813758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.813758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.813758 (E_RNA) where: Base-Base interactions energy: -386.783 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.124 local terms energy: -155.907350 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -540.831101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.831101 (E_RNA) where: Base-Base interactions energy: -390.450 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.043 local terms energy: -150.338298 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -534.116509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.116509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.116509 (E_RNA) where: Base-Base interactions energy: -382.505 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.363 local terms energy: -151.248416 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -42.661 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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -474.942021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.942021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.942021 (E_RNA) where: Base-Base interactions energy: -345.076 where: short stacking energy: -129.275 Base-Backbone interact. energy: -0.972 local terms energy: -128.893878 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -34.981 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: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -402.967741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.967741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.967741 (E_RNA) where: Base-Base interactions energy: -287.070 where: short stacking energy: -106.904 Base-Backbone interact. energy: -0.790 local terms energy: -115.107884 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -326.626612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.626612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.626612 (E_RNA) where: Base-Base interactions energy: -219.696 where: short stacking energy: -93.806 Base-Backbone interact. energy: 0.621 local terms energy: -107.551841 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -25.337 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: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -186.270736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.270736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.270736 (E_RNA) where: Base-Base interactions energy: -103.112 where: short stacking energy: -42.447 Base-Backbone interact. energy: 3.573 local terms energy: -86.731705 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: 1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -562.889597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.889597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.889597 (E_RNA) where: Base-Base interactions energy: -402.969 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.001 local terms energy: -159.919756 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -564.568067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.568067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568067 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.000 local terms energy: -165.949785 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -546.877116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.877116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.877116 (E_RNA) where: Base-Base interactions energy: -391.438 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.280 local terms energy: -155.159149 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -540.177671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.177671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.177671 (E_RNA) where: Base-Base interactions energy: -390.957 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.082 local terms energy: -149.138502 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -44.405 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: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -537.340380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.340380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.340380 (E_RNA) where: Base-Base interactions energy: -383.652 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.046 local terms energy: -153.642549 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -538.160524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.160524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.160524 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.072 local terms energy: -143.495998 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -467.257985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.257985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.257985 (E_RNA) where: Base-Base interactions energy: -329.301 where: short stacking energy: -127.116 Base-Backbone interact. energy: -0.110 local terms energy: -137.847288 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -34.003 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: 328 Temperature: 1.250000 Total energy: -389.721304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.721304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.721304 (E_RNA) where: Base-Base interactions energy: -268.152 where: short stacking energy: -108.013 Base-Backbone interact. energy: -0.714 local terms energy: -120.855589 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -310.807524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.807524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.807524 (E_RNA) where: Base-Base interactions energy: -209.483 where: short stacking energy: -93.739 Base-Backbone interact. energy: -0.597 local terms energy: -100.727898 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -12.275 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: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -174.256649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.256649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.256649 (E_RNA) where: Base-Base interactions energy: -78.044 where: short stacking energy: -38.259 Base-Backbone interact. energy: -0.395 local terms energy: -95.817906 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -0.247 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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -564.968664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.968664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.968664 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.001 local terms energy: -157.630866 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -24.344 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: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -549.684235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.684235 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.124 local terms energy: -152.936401 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -560.040686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.040686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.040686 (E_RNA) where: Base-Base interactions energy: -396.471 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.003 local terms energy: -163.566646 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -550.526848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.526848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.526848 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.009 local terms energy: -155.257401 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -540.063270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.063270 (E_RNA) where: Base-Base interactions energy: -383.437 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.044 local terms energy: -156.581363 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -531.568069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.568069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.568069 (E_RNA) where: Base-Base interactions energy: -384.725 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.001 local terms energy: -146.841616 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -451.731343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.731343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.731343 (E_RNA) where: Base-Base interactions energy: -324.177 where: short stacking energy: -128.160 Base-Backbone interact. energy: -2.208 local terms energy: -125.346148 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -32.380 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: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -342.366549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.366549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.366549 (E_RNA) where: Base-Base interactions energy: -235.147 where: short stacking energy: -100.586 Base-Backbone interact. energy: -0.115 local terms energy: -107.104580 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -28.711 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: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -390.687065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.687065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.687065 (E_RNA) where: Base-Base interactions energy: -278.061 where: short stacking energy: -104.335 Base-Backbone interact. energy: -0.281 local terms energy: -112.345065 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -131.994002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.994002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.994002 (E_RNA) where: Base-Base interactions energy: -42.662 where: short stacking energy: -38.206 Base-Backbone interact. energy: 1.275 local terms energy: -90.606823 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: 1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -561.901732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.901732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.901732 (E_RNA) where: Base-Base interactions energy: -404.547 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.002 local terms energy: -157.352669 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -24.992 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: 330 Temperature: 0.950000 Total energy: -557.249473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.249473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.249473 (E_RNA) where: Base-Base interactions energy: -398.918 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.004 local terms energy: -158.327661 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -557.033222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.033222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.033222 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.004 local terms energy: -162.396042 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.947 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: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -540.772113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.772113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.772113 (E_RNA) where: Base-Base interactions energy: -381.008 where: short stacking energy: -152.098 Base-Backbone interact. energy: 0.715 local terms energy: -160.479474 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -537.335445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.335445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.335445 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -149.809 Base-Backbone interact. energy: -0.148 local terms energy: -151.964743 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -522.946446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.946446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.946446 (E_RNA) where: Base-Base interactions energy: -368.875 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.001 local terms energy: -154.070126 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -479.275684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.275684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.275684 (E_RNA) where: Base-Base interactions energy: -345.164 where: short stacking energy: -124.688 Base-Backbone interact. energy: 0.781 local terms energy: -134.892821 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -314.347925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.347925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.347925 (E_RNA) where: Base-Base interactions energy: -197.141 where: short stacking energy: -83.084 Base-Backbone interact. energy: -0.590 local terms energy: -117.923946 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -386.507448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.507448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.507448 (E_RNA) where: Base-Base interactions energy: -278.285 where: short stacking energy: -101.750 Base-Backbone interact. energy: -0.504 local terms energy: -107.718962 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -27.319 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: 330 Temperature: 1.350000 Total energy: -122.713037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.713037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.713037 (E_RNA) where: Base-Base interactions energy: -40.968 where: short stacking energy: -24.409 Base-Backbone interact. energy: 2.016 local terms energy: -84.190993 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -562.539653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.539653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539653 (E_RNA) where: Base-Base interactions energy: -400.377 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.001 local terms energy: -162.161947 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -559.243155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.243155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.243155 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.262 local terms energy: -156.380406 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.669 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: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -551.798338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.798338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.798338 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -154.822 Base-Backbone interact. energy: -0.007 local terms energy: -159.947327 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -532.701797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.701797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.701797 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.021 local terms energy: -144.427440 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -539.678863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.678863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.678863 (E_RNA) where: Base-Base interactions energy: -394.469 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.041 local terms energy: -145.168823 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.539 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: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -522.237101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.237101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.237101 (E_RNA) where: Base-Base interactions energy: -383.727 where: short stacking energy: -146.586 Base-Backbone interact. energy: -0.244 local terms energy: -138.266068 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -486.794204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.794204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.794204 (E_RNA) where: Base-Base interactions energy: -348.382 where: short stacking energy: -130.647 Base-Backbone interact. energy: -0.446 local terms energy: -137.966164 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -473.539272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.539272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.539272 (E_RNA) where: Base-Base interactions energy: -333.366 where: short stacking energy: -129.605 Base-Backbone interact. energy: -0.516 local terms energy: -139.656626 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -34.567 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: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -336.357564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.357564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.357564 (E_RNA) where: Base-Base interactions energy: -229.577 where: short stacking energy: -95.296 Base-Backbone interact. energy: -0.216 local terms energy: -106.564788 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -18.546 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -134.218853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.218853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.218853 (E_RNA) where: Base-Base interactions energy: -52.303 where: short stacking energy: -30.717 Base-Backbone interact. energy: 2.158 local terms energy: -84.074168 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: 2.155 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: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -560.622946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.622946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.622946 (E_RNA) where: Base-Base interactions energy: -400.530 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.502 local terms energy: -160.815358 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.748 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: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -551.110113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.110113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110113 (E_RNA) where: Base-Base interactions energy: -400.665 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.002 local terms energy: -150.442757 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -556.538674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.538674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.538674 (E_RNA) where: Base-Base interactions energy: -393.032 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.049 local terms energy: -163.457673 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -542.381605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.381605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381605 (E_RNA) where: Base-Base interactions energy: -389.926 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.136 local terms energy: -153.199073 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -533.562058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.562058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.562058 (E_RNA) where: Base-Base interactions energy: -379.293 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.028 local terms energy: -154.240643 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -527.400906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.400906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.400906 (E_RNA) where: Base-Base interactions energy: -385.233 where: short stacking energy: -148.898 Base-Backbone interact. energy: 1.750 local terms energy: -143.918229 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.428 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: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -461.738490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.738490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.738490 (E_RNA) where: Base-Base interactions energy: -333.568 where: short stacking energy: -118.737 Base-Backbone interact. energy: 0.521 local terms energy: -128.691733 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -32.771 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -476.511929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.511929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.511929 (E_RNA) where: Base-Base interactions energy: -341.399 where: short stacking energy: -127.915 Base-Backbone interact. energy: -1.012 local terms energy: -134.100549 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -32.431 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: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -310.137687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.137687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.137687 (E_RNA) where: Base-Base interactions energy: -205.967 where: short stacking energy: -82.371 Base-Backbone interact. energy: -0.371 local terms energy: -103.799039 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -18.631 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: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -128.679730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.679730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.679730 (E_RNA) where: Base-Base interactions energy: -56.317 where: short stacking energy: -40.269 Base-Backbone interact. energy: 0.797 local terms energy: -73.160234 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -2.581 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: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -565.708636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.708636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.708636 (E_RNA) where: Base-Base interactions energy: -405.038 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.240 local terms energy: -161.931535 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -560.245880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.245880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.245880 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.005 local terms energy: -157.702324 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -544.924849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.924849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.924849 (E_RNA) where: Base-Base interactions energy: -394.405 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.003 local terms energy: -150.517221 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -24.709 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: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -550.892416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.892416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892416 (E_RNA) where: Base-Base interactions energy: -387.734 where: short stacking energy: -152.589 Base-Backbone interact. energy: 0.077 local terms energy: -163.235347 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -543.221306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.221306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.221306 (E_RNA) where: Base-Base interactions energy: -393.296 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.012 local terms energy: -149.969413 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -526.661070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.661070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.661070 (E_RNA) where: Base-Base interactions energy: -376.470 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.273 local terms energy: -149.918035 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -44.344 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: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -489.903909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.903909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.903909 (E_RNA) where: Base-Base interactions energy: -354.109 where: short stacking energy: -131.167 Base-Backbone interact. energy: 2.370 local terms energy: -138.164623 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -38.895 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -469.139600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.139600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.139600 (E_RNA) where: Base-Base interactions energy: -349.755 where: short stacking energy: -129.453 Base-Backbone interact. energy: -1.651 local terms energy: -117.733651 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -292.498735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.498735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.498735 (E_RNA) where: Base-Base interactions energy: -191.790 where: short stacking energy: -88.980 Base-Backbone interact. energy: -0.874 local terms energy: -99.834894 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -123.264786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.264786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.264786 (E_RNA) where: Base-Base interactions energy: -50.860 where: short stacking energy: -32.037 Base-Backbone interact. energy: -0.419 local terms energy: -71.985932 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -575.823601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.823601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.823601 (E_RNA) where: Base-Base interactions energy: -409.206 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.002 local terms energy: -166.616089 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -558.894581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.894581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.894581 (E_RNA) where: Base-Base interactions energy: -399.853 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.336 local terms energy: -158.705424 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -23.762 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -563.868651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.868651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.868651 (E_RNA) where: Base-Base interactions energy: -400.788 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.004 local terms energy: -163.076339 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.278 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: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -543.330310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.330310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.330310 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.001 local terms energy: -155.611775 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -27.239 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -534.193539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.193539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.193539 (E_RNA) where: Base-Base interactions energy: -392.970 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.016 local terms energy: -141.207875 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -528.223196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.223196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.223196 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -151.360 Base-Backbone interact. energy: 1.256 local terms energy: -152.722934 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -464.695776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.695776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.695776 (E_RNA) where: Base-Base interactions energy: -345.411 where: short stacking energy: -130.342 Base-Backbone interact. energy: 5.551 local terms energy: -124.835904 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -37.375 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: 334 Temperature: 1.250000 Total energy: -443.237319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.237319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.237319 (E_RNA) where: Base-Base interactions energy: -318.722 where: short stacking energy: -119.057 Base-Backbone interact. energy: 6.582 local terms energy: -131.097855 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -28.936 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: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -286.660683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.660683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.660683 (E_RNA) where: Base-Base interactions energy: -193.404 where: short stacking energy: -85.576 Base-Backbone interact. energy: 0.755 local terms energy: -94.010890 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -10.858 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: 334 Temperature: 1.350000 Total energy: -129.592726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.592726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.592726 (E_RNA) where: Base-Base interactions energy: -61.156 where: short stacking energy: -40.461 Base-Backbone interact. energy: -0.484 local terms energy: -69.082143 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: 0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -561.498850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.498850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.498850 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.413 local terms energy: -158.969935 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -561.650223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.650223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.650223 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.021 local terms energy: -162.180539 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -553.293614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.293614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.293614 (E_RNA) where: Base-Base interactions energy: -392.718 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.343 local terms energy: -160.232072 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -546.656179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.656179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.656179 (E_RNA) where: Base-Base interactions energy: -398.821 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.113 local terms energy: -147.722135 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -18.407 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -536.407860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.407860 (E_RNA) where: Base-Base interactions energy: -387.870 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.011 local terms energy: -148.526541 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -526.695424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.695424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.695424 (E_RNA) where: Base-Base interactions energy: -376.462 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.002 local terms energy: -150.230961 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -480.365177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.365177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.365177 (E_RNA) where: Base-Base interactions energy: -355.133 where: short stacking energy: -136.297 Base-Backbone interact. energy: -1.624 local terms energy: -123.607536 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -463.832045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.832045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.832045 (E_RNA) where: Base-Base interactions energy: -342.073 where: short stacking energy: -129.562 Base-Backbone interact. energy: 0.176 local terms energy: -121.934475 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -291.867441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.867441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.867441 (E_RNA) where: Base-Base interactions energy: -177.883 where: short stacking energy: -76.765 Base-Backbone interact. energy: -1.173 local terms energy: -112.811637 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -133.646059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.646059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.646059 (E_RNA) where: Base-Base interactions energy: -50.419 where: short stacking energy: -50.419 Base-Backbone interact. energy: 1.827 local terms energy: -85.053728 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -568.593083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.593083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.593083 (E_RNA) where: Base-Base interactions energy: -411.334 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.001 local terms energy: -157.258044 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -553.967970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.967970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.967970 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.005 local terms energy: -161.321159 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -556.746080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.746080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.746080 (E_RNA) where: Base-Base interactions energy: -400.784 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.348 local terms energy: -155.613935 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -542.311075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.311075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.311075 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.007 local terms energy: -153.456251 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.564 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: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -532.780172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.780172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.780172 (E_RNA) where: Base-Base interactions energy: -385.549 where: short stacking energy: -143.467 Base-Backbone interact. energy: -0.218 local terms energy: -148.237285 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -526.963114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.963114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.963114 (E_RNA) where: Base-Base interactions energy: -379.471 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.589 local terms energy: -146.902894 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.967 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -477.085886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.085886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.085886 (E_RNA) where: Base-Base interactions energy: -333.832 where: short stacking energy: -131.242 Base-Backbone interact. energy: -1.313 local terms energy: -141.941240 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -471.842265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.842265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.842265 (E_RNA) where: Base-Base interactions energy: -342.362 where: short stacking energy: -125.420 Base-Backbone interact. energy: -1.359 local terms energy: -128.121109 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -21.028 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -278.423219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.423219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.423219 (E_RNA) where: Base-Base interactions energy: -182.325 where: short stacking energy: -82.342 Base-Backbone interact. energy: -0.552 local terms energy: -95.546482 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -128.518915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.518915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.518915 (E_RNA) where: Base-Base interactions energy: -42.537 where: short stacking energy: -16.572 Base-Backbone interact. energy: -0.073 local terms energy: -85.908834 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -564.818269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.818269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.818269 (E_RNA) where: Base-Base interactions energy: -400.361 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.242 local terms energy: -164.215279 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -45.351 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: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -568.046797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.046797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.046797 (E_RNA) where: Base-Base interactions energy: -405.428 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.157 local terms energy: -162.461769 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -551.489809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.489809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.489809 (E_RNA) where: Base-Base interactions energy: -384.139 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.591 local terms energy: -166.760617 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -26.563 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: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -549.395252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.395252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395252 (E_RNA) where: Base-Base interactions energy: -394.697 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.581 local terms energy: -154.117548 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -543.130731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.130731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.130731 (E_RNA) where: Base-Base interactions energy: -392.158 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.334 local terms energy: -150.639315 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -520.894516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.894516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.894516 (E_RNA) where: Base-Base interactions energy: -381.960 where: short stacking energy: -154.497 Base-Backbone interact. energy: 0.064 local terms energy: -138.998307 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -19.635 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: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -472.443292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.443292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.443292 (E_RNA) where: Base-Base interactions energy: -340.326 where: short stacking energy: -126.313 Base-Backbone interact. energy: 1.314 local terms energy: -133.431626 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -16.307 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -440.464840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.464840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.464840 (E_RNA) where: Base-Base interactions energy: -318.840 where: short stacking energy: -121.835 Base-Backbone interact. energy: -0.201 local terms energy: -121.423376 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -23.377 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -252.961927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.961927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.961927 (E_RNA) where: Base-Base interactions energy: -151.375 where: short stacking energy: -77.434 Base-Backbone interact. energy: -0.139 local terms energy: -101.447284 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -139.055333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.055333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.055333 (E_RNA) where: Base-Base interactions energy: -65.802 where: short stacking energy: -37.553 Base-Backbone interact. energy: -1.122 local terms energy: -72.131270 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -570.627673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.627673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.627673 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.001 local terms energy: -162.249157 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -51.534 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: 338 Temperature: 0.950000 Total energy: -557.492277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.492277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.492277 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.010 local terms energy: -159.355494 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -557.714514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.714514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.714514 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.040 local terms energy: -164.023383 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -23.677 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: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -540.687793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.687793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.687793 (E_RNA) where: Base-Base interactions energy: -390.385 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.018 local terms energy: -151.256993 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -19.647 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: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -532.362135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.362135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.362135 (E_RNA) where: Base-Base interactions energy: -389.955 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.027 local terms energy: -142.380529 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -17.465 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: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -524.352656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.352656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.352656 (E_RNA) where: Base-Base interactions energy: -375.875 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.392 local terms energy: -148.085410 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -45.917 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -456.468560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.468560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.468560 (E_RNA) where: Base-Base interactions energy: -327.671 where: short stacking energy: -117.971 Base-Backbone interact. energy: 2.032 local terms energy: -130.829637 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -457.822055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.822055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.822055 (E_RNA) where: Base-Base interactions energy: -322.503 where: short stacking energy: -122.689 Base-Backbone interact. energy: -0.216 local terms energy: -135.103639 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -33.335 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: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -212.998783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.998783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.998783 (E_RNA) where: Base-Base interactions energy: -118.967 where: short stacking energy: -52.832 Base-Backbone interact. energy: -0.361 local terms energy: -95.954209 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -128.687297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.687297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.687297 (E_RNA) where: Base-Base interactions energy: -52.987 where: short stacking energy: -38.308 Base-Backbone interact. energy: -1.048 local terms energy: -74.652905 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -566.722489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.722489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722489 (E_RNA) where: Base-Base interactions energy: -405.752 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.001 local terms energy: -161.130945 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -557.371516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.371516 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.002 local terms energy: -164.863170 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -25.173 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -548.123103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.123103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.123103 (E_RNA) where: Base-Base interactions energy: -393.572 where: short stacking energy: -159.156 Base-Backbone interact. energy: 0.496 local terms energy: -155.047251 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -52.435 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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -513.472220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.472220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.472220 (E_RNA) where: Base-Base interactions energy: -379.747 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.030 local terms energy: -133.840667 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -535.865728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.865728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.865728 (E_RNA) where: Base-Base interactions energy: -384.440 where: short stacking energy: -147.413 Base-Backbone interact. energy: -0.015 local terms energy: -151.410264 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -527.804278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.804278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.804278 (E_RNA) where: Base-Base interactions energy: -370.855 where: short stacking energy: -148.038 Base-Backbone interact. energy: -0.284 local terms energy: -157.832125 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -452.915439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.915439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.915439 (E_RNA) where: Base-Base interactions energy: -329.519 where: short stacking energy: -129.470 Base-Backbone interact. energy: -0.244 local terms energy: -123.152572 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -433.692056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.692056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.692056 (E_RNA) where: Base-Base interactions energy: -316.508 where: short stacking energy: -113.421 Base-Backbone interact. energy: -0.167 local terms energy: -117.016228 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -246.690600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.690600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.690600 (E_RNA) where: Base-Base interactions energy: -148.956 where: short stacking energy: -61.965 Base-Backbone interact. energy: -0.083 local terms energy: -97.652055 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -121.770170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.770170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.770170 (E_RNA) where: Base-Base interactions energy: -48.179 where: short stacking energy: -26.861 Base-Backbone interact. energy: 0.647 local terms energy: -74.237803 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: 4.226 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: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -567.626044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.626044 (E_RNA) where: Base-Base interactions energy: -399.010 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.003 local terms energy: -168.656013 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -561.348819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.348819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.348819 (E_RNA) where: Base-Base interactions energy: -398.382 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.001 local terms energy: -162.965948 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.832 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: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -546.814380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.814380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.814380 (E_RNA) where: Base-Base interactions energy: -384.386 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.307 local terms energy: -162.121613 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -518.323948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.323948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.323948 (E_RNA) where: Base-Base interactions energy: -377.546 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.169 local terms energy: -141.826224 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -537.652325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.652325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.652325 (E_RNA) where: Base-Base interactions energy: -382.617 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.487 local terms energy: -155.446010 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -523.305493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.305493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.305493 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.226 local terms energy: -134.846028 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -467.110202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.110202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.110202 (E_RNA) where: Base-Base interactions energy: -341.997 where: short stacking energy: -126.147 Base-Backbone interact. energy: 3.122 local terms energy: -128.234857 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -38.383 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: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -455.547120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.547120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.547120 (E_RNA) where: Base-Base interactions energy: -331.334 where: short stacking energy: -128.843 Base-Backbone interact. energy: -0.948 local terms energy: -123.264992 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -231.302269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.302269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.302269 (E_RNA) where: Base-Base interactions energy: -137.414 where: short stacking energy: -57.263 Base-Backbone interact. energy: -0.527 local terms energy: -93.361242 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -123.536071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.536071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.536071 (E_RNA) where: Base-Base interactions energy: -55.911 where: short stacking energy: -29.842 Base-Backbone interact. energy: 1.852 local terms energy: -69.477733 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: 8.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -574.513803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.513803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.513803 (E_RNA) where: Base-Base interactions energy: -405.796 where: short stacking energy: -160.381 Base-Backbone interact. energy: 0.870 local terms energy: -169.587615 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -568.166421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.166421 (E_RNA) where: Base-Base interactions energy: -404.269 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.239 local terms energy: -163.658604 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -545.285965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.285965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.285965 (E_RNA) where: Base-Base interactions energy: -391.226 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.042 local terms energy: -154.018287 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -21.726 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -541.419133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.419133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.419133 (E_RNA) where: Base-Base interactions energy: -383.301 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.057 local terms energy: -158.375801 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -542.643393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.643393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.643393 (E_RNA) where: Base-Base interactions energy: -392.976 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.080 local terms energy: -150.073621 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -462.380760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.380760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.380760 (E_RNA) where: Base-Base interactions energy: -333.381 where: short stacking energy: -126.866 Base-Backbone interact. energy: -0.607 local terms energy: -128.392677 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -524.962398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.962398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.962398 (E_RNA) where: Base-Base interactions energy: -384.122 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.162 local terms energy: -140.678993 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -407.115823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.115823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.115823 (E_RNA) where: Base-Base interactions energy: -293.757 where: short stacking energy: -114.550 Base-Backbone interact. energy: 0.715 local terms energy: -114.073756 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -295.075666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.075666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.075666 (E_RNA) where: Base-Base interactions energy: -193.542 where: short stacking energy: -91.587 Base-Backbone interact. energy: -0.324 local terms energy: -101.209752 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -157.457705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.457705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.457705 (E_RNA) where: Base-Base interactions energy: -68.440 where: short stacking energy: -37.635 Base-Backbone interact. energy: -1.071 local terms energy: -87.946098 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -575.072435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.072435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.072435 (E_RNA) where: Base-Base interactions energy: -411.344 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.006 local terms energy: -163.722251 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -564.143016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.143016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.143016 (E_RNA) where: Base-Base interactions energy: -403.772 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.005 local terms energy: -160.365714 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -540.366008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.366008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.366008 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -141.833 Base-Backbone interact. energy: -1.130 local terms energy: -153.160934 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -536.655795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.655795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.655795 (E_RNA) where: Base-Base interactions energy: -385.165 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.103 local terms energy: -151.387676 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -534.757865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.757865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.757865 (E_RNA) where: Base-Base interactions energy: -383.630 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.640 local terms energy: -150.488230 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -456.214238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.214238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.214238 (E_RNA) where: Base-Base interactions energy: -324.606 where: short stacking energy: -135.007 Base-Backbone interact. energy: 0.528 local terms energy: -132.136459 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -521.566711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.566711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.566711 (E_RNA) where: Base-Base interactions energy: -376.265 where: short stacking energy: -143.908 Base-Backbone interact. energy: -0.305 local terms energy: -144.997114 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -42.120 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: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -450.103448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.103448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.103448 (E_RNA) where: Base-Base interactions energy: -322.350 where: short stacking energy: -124.424 Base-Backbone interact. energy: -0.524 local terms energy: -127.230263 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -294.238177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.238177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.238177 (E_RNA) where: Base-Base interactions energy: -192.595 where: short stacking energy: -70.958 Base-Backbone interact. energy: 0.168 local terms energy: -101.811474 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -12.467 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -166.962521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.962521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.962521 (E_RNA) where: Base-Base interactions energy: -83.778 where: short stacking energy: -38.837 Base-Backbone interact. energy: 0.180 local terms energy: -83.363700 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: 0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -572.969582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.969582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969582 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.577 local terms energy: -157.710807 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.561 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: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -562.337823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.337823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.337823 (E_RNA) where: Base-Base interactions energy: -399.898 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.685 local terms energy: -161.754776 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -547.494149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.494149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.494149 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.003 local terms energy: -158.329096 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -22.739 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: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -539.672202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.672202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672202 (E_RNA) where: Base-Base interactions energy: -390.896 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.029 local terms energy: -149.003208 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -540.964015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.964015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.964015 (E_RNA) where: Base-Base interactions energy: -384.755 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.002 local terms energy: -156.206598 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -534.884165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.884165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.884165 (E_RNA) where: Base-Base interactions energy: -392.418 where: short stacking energy: -151.832 Base-Backbone interact. energy: 0.698 local terms energy: -146.217323 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -457.729082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.729082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.729082 (E_RNA) where: Base-Base interactions energy: -327.010 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.148 local terms energy: -130.570908 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -33.028 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: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -443.993535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.993535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.993535 (E_RNA) where: Base-Base interactions energy: -319.594 where: short stacking energy: -126.177 Base-Backbone interact. energy: 0.141 local terms energy: -124.539769 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -31.670 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: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -291.212335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.212335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.212335 (E_RNA) where: Base-Base interactions energy: -182.766 where: short stacking energy: -74.386 Base-Backbone interact. energy: -0.542 local terms energy: -107.903698 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -134.651371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.651371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.651371 (E_RNA) where: Base-Base interactions energy: -46.113 where: short stacking energy: -38.924 Base-Backbone interact. energy: 0.304 local terms energy: -90.695281 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: 0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -569.161445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.161445 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.001 local terms energy: -163.265044 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -574.843210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.843210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843210 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.001 local terms energy: -163.657420 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -553.663535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.663535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663535 (E_RNA) where: Base-Base interactions energy: -392.297 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.005 local terms energy: -161.361791 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -24.333 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: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -545.199770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.199770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.199770 (E_RNA) where: Base-Base interactions energy: -389.238 where: short stacking energy: -155.670 Base-Backbone interact. energy: 0.108 local terms energy: -156.070292 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -536.697914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.697914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.697914 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.245 local terms energy: -140.887879 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -521.516192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.516192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.516192 (E_RNA) where: Base-Base interactions energy: -381.882 where: short stacking energy: -148.850 Base-Backbone interact. energy: -0.011 local terms energy: -139.623514 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -45.676 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: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -475.713243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.713243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.713243 (E_RNA) where: Base-Base interactions energy: -345.291 where: short stacking energy: -129.915 Base-Backbone interact. energy: -0.093 local terms energy: -130.329297 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -36.825 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: 344 Temperature: 1.250000 Total energy: -462.911585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.911585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.911585 (E_RNA) where: Base-Base interactions energy: -329.585 where: short stacking energy: -127.986 Base-Backbone interact. energy: 1.745 local terms energy: -135.071944 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -312.836954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.836954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.836954 (E_RNA) where: Base-Base interactions energy: -211.176 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.230 local terms energy: -101.431477 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -128.486773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.486773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.486773 (E_RNA) where: Base-Base interactions energy: -51.544 where: short stacking energy: -39.168 Base-Backbone interact. energy: -0.506 local terms energy: -76.839871 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: 0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -563.840967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.840967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840967 (E_RNA) where: Base-Base interactions energy: -403.173 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.007 local terms energy: -161.269559 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -572.350865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350865 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -162.740 Base-Backbone interact. energy: 2.222 local terms energy: -163.948002 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -547.849579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.849579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849579 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.046 local terms energy: -155.199526 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -530.293701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.293701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.293701 (E_RNA) where: Base-Base interactions energy: -379.258 where: short stacking energy: -142.927 Base-Backbone interact. energy: -0.006 local terms energy: -151.030017 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -538.024867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.024867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.024867 (E_RNA) where: Base-Base interactions energy: -386.700 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.303 local terms energy: -151.021521 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -23.165 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: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -520.649678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.649678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.649678 (E_RNA) where: Base-Base interactions energy: -381.198 where: short stacking energy: -146.088 Base-Backbone interact. energy: 0.406 local terms energy: -139.856978 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -41.562 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: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -473.580808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.580808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.580808 (E_RNA) where: Base-Base interactions energy: -353.220 where: short stacking energy: -138.576 Base-Backbone interact. energy: -0.145 local terms energy: -120.215246 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -34.328 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: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -461.440667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.440667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.440667 (E_RNA) where: Base-Base interactions energy: -324.287 where: short stacking energy: -123.527 Base-Backbone interact. energy: -0.617 local terms energy: -136.536438 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -303.242185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.242185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.242185 (E_RNA) where: Base-Base interactions energy: -197.881 where: short stacking energy: -80.828 Base-Backbone interact. energy: -0.854 local terms energy: -104.507221 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -132.964575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.964575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.964575 (E_RNA) where: Base-Base interactions energy: -51.388 where: short stacking energy: -48.046 Base-Backbone interact. energy: -1.333 local terms energy: -80.243509 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: 2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -574.450399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.450399 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.001 local terms energy: -167.686536 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -562.238782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.238782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.238782 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.001 local terms energy: -166.593097 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -544.932683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.932683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.932683 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.020 local terms energy: -150.006971 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -542.506494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.506494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.506494 (E_RNA) where: Base-Base interactions energy: -391.960 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.001 local terms energy: -150.545957 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -522.930221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.930221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.930221 (E_RNA) where: Base-Base interactions energy: -381.745 where: short stacking energy: -154.837 Base-Backbone interact. energy: -0.009 local terms energy: -141.175552 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -522.010748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.010748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.010748 (E_RNA) where: Base-Base interactions energy: -378.683 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.001 local terms energy: -143.326004 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -468.620422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.620422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.620422 (E_RNA) where: Base-Base interactions energy: -336.341 where: short stacking energy: -113.658 Base-Backbone interact. energy: -1.152 local terms energy: -131.126614 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -443.118701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.118701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.118701 (E_RNA) where: Base-Base interactions energy: -316.834 where: short stacking energy: -115.549 Base-Backbone interact. energy: -0.166 local terms energy: -126.118440 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -300.321104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.321104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.321104 (E_RNA) where: Base-Base interactions energy: -194.008 where: short stacking energy: -80.816 Base-Backbone interact. energy: -0.103 local terms energy: -106.210174 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -15.072 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -144.544509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.544509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.544509 (E_RNA) where: Base-Base interactions energy: -50.835 where: short stacking energy: -45.987 Base-Backbone interact. energy: -0.165 local terms energy: -93.544017 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -7.678 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: 347 Temperature: 0.900000 Total energy: -583.268737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.268737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.268737 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.001 local terms energy: -160.571268 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -558.528285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.528285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.528285 (E_RNA) where: Base-Base interactions energy: -405.352 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.011 local terms energy: -153.165792 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -552.604195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.604195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.604195 (E_RNA) where: Base-Base interactions energy: -397.686 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.291 local terms energy: -155.102718 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -532.698449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.698449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.698449 (E_RNA) where: Base-Base interactions energy: -378.385 where: short stacking energy: -147.158 Base-Backbone interact. energy: -0.017 local terms energy: -154.371112 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -538.359004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.359004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.359004 (E_RNA) where: Base-Base interactions energy: -383.374 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.006 local terms energy: -154.979101 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -517.043624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.043624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.043624 (E_RNA) where: Base-Base interactions energy: -376.321 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.403 local terms energy: -140.319943 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -45.268 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: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -473.981869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.981869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.981869 (E_RNA) where: Base-Base interactions energy: -342.692 where: short stacking energy: -134.393 Base-Backbone interact. energy: -2.126 local terms energy: -129.163991 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -36.535 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: 347 Temperature: 1.250000 Total energy: -472.353488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.353488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.353488 (E_RNA) where: Base-Base interactions energy: -345.362 where: short stacking energy: -133.078 Base-Backbone interact. energy: -1.131 local terms energy: -125.860590 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -313.281462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.281462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.281462 (E_RNA) where: Base-Base interactions energy: -200.396 where: short stacking energy: -82.843 Base-Backbone interact. energy: 0.599 local terms energy: -113.484793 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -126.478599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.478599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.478599 (E_RNA) where: Base-Base interactions energy: -64.471 where: short stacking energy: -45.804 Base-Backbone interact. energy: -0.969 local terms energy: -61.038322 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: 4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -571.671877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.671877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671877 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.001 local terms energy: -159.610459 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -548.229507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.229507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.229507 (E_RNA) where: Base-Base interactions energy: -399.213 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.244 local terms energy: -149.047238 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -555.684396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.684396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684396 (E_RNA) where: Base-Base interactions energy: -403.499 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.000 local terms energy: -154.605465 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -550.601847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.601847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.601847 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.126 local terms energy: -151.036019 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -532.787917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.787917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.787917 (E_RNA) where: Base-Base interactions energy: -387.261 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.219 local terms energy: -145.308577 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -519.429875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.429875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.429875 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.076 local terms energy: -146.880214 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -461.525578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.525578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.525578 (E_RNA) where: Base-Base interactions energy: -334.223 where: short stacking energy: -122.333 Base-Backbone interact. energy: -0.955 local terms energy: -126.347314 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -31.399 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: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -463.012061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.012061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.012061 (E_RNA) where: Base-Base interactions energy: -341.715 where: short stacking energy: -120.574 Base-Backbone interact. energy: 1.260 local terms energy: -122.557327 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -31.554 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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -299.989180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.989180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.989180 (E_RNA) where: Base-Base interactions energy: -199.523 where: short stacking energy: -87.236 Base-Backbone interact. energy: -0.173 local terms energy: -100.292580 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -19.843 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -127.646419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.646419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.646419 (E_RNA) where: Base-Base interactions energy: -69.691 where: short stacking energy: -22.068 Base-Backbone interact. energy: 0.370 local terms energy: -58.326136 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -8.925 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: 11.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -573.195670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.195670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.195670 (E_RNA) where: Base-Base interactions energy: -405.714 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.001 local terms energy: -167.481128 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.926 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -548.439616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.439616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.439616 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.157 local terms energy: -157.750110 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -563.566785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.566785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566785 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.001 local terms energy: -153.783044 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.350 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: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -539.667314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.667314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.667314 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.004 local terms energy: -144.313188 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -43.998 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -532.896965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.896965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.896965 (E_RNA) where: Base-Base interactions energy: -388.690 where: short stacking energy: -147.575 Base-Backbone interact. energy: 0.256 local terms energy: -144.463356 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -526.703508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.703508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.703508 (E_RNA) where: Base-Base interactions energy: -385.728 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.006 local terms energy: -140.969519 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -457.641540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.641540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.641540 (E_RNA) where: Base-Base interactions energy: -334.675 where: short stacking energy: -129.877 Base-Backbone interact. energy: -0.038 local terms energy: -122.929425 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -33.492 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: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -450.021563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.021563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.021563 (E_RNA) where: Base-Base interactions energy: -327.323 where: short stacking energy: -124.686 Base-Backbone interact. energy: -0.760 local terms energy: -121.937834 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -19.594 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -295.963775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.963775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.963775 (E_RNA) where: Base-Base interactions energy: -192.411 where: short stacking energy: -78.178 Base-Backbone interact. energy: 0.268 local terms energy: -103.820828 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -131.358709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.358709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.358709 (E_RNA) where: Base-Base interactions energy: -40.844 where: short stacking energy: -26.463 Base-Backbone interact. energy: -0.403 local terms energy: -90.262525 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -573.222613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.222613 (E_RNA) where: Base-Base interactions energy: -404.559 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.202 local terms energy: -168.609940 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -547.556542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.556542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.556542 (E_RNA) where: Base-Base interactions energy: -400.391 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.241 local terms energy: -146.924878 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -542.845420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.845420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.845420 (E_RNA) where: Base-Base interactions energy: -382.341 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.004 local terms energy: -160.978791 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -541.365504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.365504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.365504 (E_RNA) where: Base-Base interactions energy: -388.995 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.384 local terms energy: -151.986396 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -528.990924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.990924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.990924 (E_RNA) where: Base-Base interactions energy: -394.924 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.006 local terms energy: -134.061258 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -528.298411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.298411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.298411 (E_RNA) where: Base-Base interactions energy: -375.905 where: short stacking energy: -144.459 Base-Backbone interact. energy: -0.012 local terms energy: -154.724655 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -476.900296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.900296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.900296 (E_RNA) where: Base-Base interactions energy: -341.122 where: short stacking energy: -130.294 Base-Backbone interact. energy: -0.933 local terms energy: -134.844712 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -434.429128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.429128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.429128 (E_RNA) where: Base-Base interactions energy: -327.219 where: short stacking energy: -127.847 Base-Backbone interact. energy: 0.383 local terms energy: -107.592771 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -31.670 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: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -306.332265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.332265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.332265 (E_RNA) where: Base-Base interactions energy: -183.026 where: short stacking energy: -78.727 Base-Backbone interact. energy: -0.420 local terms energy: -122.885899 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -137.035747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.035747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.035747 (E_RNA) where: Base-Base interactions energy: -53.497 where: short stacking energy: -39.422 Base-Backbone interact. energy: -0.250 local terms energy: -83.626641 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -572.221275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.221275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.221275 (E_RNA) where: Base-Base interactions energy: -405.387 where: short stacking energy: -161.165 Base-Backbone interact. energy: 0.405 local terms energy: -167.239450 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -561.729169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.729169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729169 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.007 local terms energy: -162.157512 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -51.190 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: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -552.857429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.857429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.857429 (E_RNA) where: Base-Base interactions energy: -393.525 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.001 local terms energy: -159.331811 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -47.597 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -538.003036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.003036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.003036 (E_RNA) where: Base-Base interactions energy: -392.099 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.010 local terms energy: -145.894067 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.861 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: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -545.564310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.564310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.564310 (E_RNA) where: Base-Base interactions energy: -401.682 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.660 local terms energy: -143.222605 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -478.782519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.782519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.782519 (E_RNA) where: Base-Base interactions energy: -333.127 where: short stacking energy: -128.603 Base-Backbone interact. energy: -2.185 local terms energy: -143.470794 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -522.002337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.002337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.002337 (E_RNA) where: Base-Base interactions energy: -381.502 where: short stacking energy: -145.184 Base-Backbone interact. energy: -0.000 local terms energy: -141.601444 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -443.959393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.959393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.959393 (E_RNA) where: Base-Base interactions energy: -334.133 where: short stacking energy: -122.376 Base-Backbone interact. energy: 4.993 local terms energy: -114.818589 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -291.144120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.144120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.144120 (E_RNA) where: Base-Base interactions energy: -191.253 where: short stacking energy: -87.037 Base-Backbone interact. energy: -0.218 local terms energy: -99.672850 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -133.152849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.152849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.152849 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -35.993 Base-Backbone interact. energy: -0.809 local terms energy: -87.230918 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -8.559 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: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -557.767182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.767182 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -164.656 Base-Backbone interact. energy: 0.014 local terms energy: -155.346877 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -557.940966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.940966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.940966 (E_RNA) where: Base-Base interactions energy: -401.588 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.291 local terms energy: -156.061873 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -554.219610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.219610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.219610 (E_RNA) where: Base-Base interactions energy: -401.215 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.002 local terms energy: -153.003291 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -540.062715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.062715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.062715 (E_RNA) where: Base-Base interactions energy: -392.990 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.001 local terms energy: -147.072071 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -543.225649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.225649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.225649 (E_RNA) where: Base-Base interactions energy: -384.557 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.833 local terms energy: -157.835063 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -505.014872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.014872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.014872 (E_RNA) where: Base-Base interactions energy: -361.552 where: short stacking energy: -132.275 Base-Backbone interact. energy: 1.151 local terms energy: -144.613129 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -24.688 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: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -520.634687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.634687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.634687 (E_RNA) where: Base-Base interactions energy: -376.738 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.009 local terms energy: -145.295074 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -462.630820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.630820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.630820 (E_RNA) where: Base-Base interactions energy: -330.108 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.042 local terms energy: -132.481065 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -301.825439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.825439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.825439 (E_RNA) where: Base-Base interactions energy: -205.124 where: short stacking energy: -84.926 Base-Backbone interact. energy: 1.472 local terms energy: -98.172769 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -135.200281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.200281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.200281 (E_RNA) where: Base-Base interactions energy: -53.924 where: short stacking energy: -41.475 Base-Backbone interact. energy: 0.187 local terms energy: -83.308470 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -567.279813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.279813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.279813 (E_RNA) where: Base-Base interactions energy: -404.897 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.003 local terms energy: -163.040421 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -571.683580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.683580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.683580 (E_RNA) where: Base-Base interactions energy: -410.392 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.001 local terms energy: -161.290058 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -26.907 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: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -548.418283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.418283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.418283 (E_RNA) where: Base-Base interactions energy: -393.398 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.034 local terms energy: -154.986138 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -547.381123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.381123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.381123 (E_RNA) where: Base-Base interactions energy: -393.277 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.007 local terms energy: -154.096895 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -548.663597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.663597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.663597 (E_RNA) where: Base-Base interactions energy: -398.253 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.126 local terms energy: -150.285029 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -531.199023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.199023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.199023 (E_RNA) where: Base-Base interactions energy: -387.777 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.010 local terms energy: -143.508993 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -484.868918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.868918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.868918 (E_RNA) where: Base-Base interactions energy: -359.630 where: short stacking energy: -134.778 Base-Backbone interact. energy: 0.956 local terms energy: -126.194512 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -37.075 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: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -421.194645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.194645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.194645 (E_RNA) where: Base-Base interactions energy: -312.324 where: short stacking energy: -115.155 Base-Backbone interact. energy: -0.752 local terms energy: -108.117936 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -304.916778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.916778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.916778 (E_RNA) where: Base-Base interactions energy: -186.196 where: short stacking energy: -89.204 Base-Backbone interact. energy: -0.319 local terms energy: -118.401707 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -20.400 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -125.621188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.621188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.621188 (E_RNA) where: Base-Base interactions energy: -44.979 where: short stacking energy: -36.831 Base-Backbone interact. energy: -0.469 local terms energy: -80.173305 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -0.592 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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -575.977826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.977826 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.126 local terms energy: -163.584203 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -549.926050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.926050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.926050 (E_RNA) where: Base-Base interactions energy: -397.730 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.064 local terms energy: -153.236534 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -543.093534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.093534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.093534 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.138 local terms energy: -148.756511 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.040 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: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -539.178419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.178419 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.001 local terms energy: -155.343896 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -532.369106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.369106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.369106 (E_RNA) where: Base-Base interactions energy: -383.156 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.001 local terms energy: -149.212156 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -534.411553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.411553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.411553 (E_RNA) where: Base-Base interactions energy: -377.294 where: short stacking energy: -141.516 Base-Backbone interact. energy: -0.486 local terms energy: -156.844488 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -474.779614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.779614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.779614 (E_RNA) where: Base-Base interactions energy: -344.606 where: short stacking energy: -128.665 Base-Backbone interact. energy: -0.033 local terms energy: -130.140840 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -415.945766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.945766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.945766 (E_RNA) where: Base-Base interactions energy: -291.284 where: short stacking energy: -109.566 Base-Backbone interact. energy: -0.883 local terms energy: -123.778988 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -27.566 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -305.416955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.416955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.416955 (E_RNA) where: Base-Base interactions energy: -204.916 where: short stacking energy: -87.874 Base-Backbone interact. energy: 2.591 local terms energy: -103.091618 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -138.074611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.074611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.074611 (E_RNA) where: Base-Base interactions energy: -60.279 where: short stacking energy: -56.594 Base-Backbone interact. energy: -0.277 local terms energy: -77.518111 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -3.386 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: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -563.151910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.151910 (E_RNA) where: Base-Base interactions energy: -401.647 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.003 local terms energy: -161.501516 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -555.408583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.408583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.408583 (E_RNA) where: Base-Base interactions energy: -401.677 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.240 local terms energy: -153.491795 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -552.960798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.960798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.960798 (E_RNA) where: Base-Base interactions energy: -395.052 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.002 local terms energy: -157.906881 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -543.841785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.841785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.841785 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.004 local terms energy: -154.261176 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -535.914450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.914450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.914450 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -147.790 Base-Backbone interact. energy: -0.001 local terms energy: -149.426243 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -527.621756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.621756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.621756 (E_RNA) where: Base-Base interactions energy: -393.119 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.053 local terms energy: -134.450331 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -468.057076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.057076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.057076 (E_RNA) where: Base-Base interactions energy: -342.371 where: short stacking energy: -126.801 Base-Backbone interact. energy: -1.435 local terms energy: -124.251886 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -417.069640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.069640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.069640 (E_RNA) where: Base-Base interactions energy: -299.126 where: short stacking energy: -116.034 Base-Backbone interact. energy: -0.113 local terms energy: -117.831182 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -311.739417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.739417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.739417 (E_RNA) where: Base-Base interactions energy: -193.454 where: short stacking energy: -94.870 Base-Backbone interact. energy: -1.082 local terms energy: -117.203579 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -147.955802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.955802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.955802 (E_RNA) where: Base-Base interactions energy: -56.893 where: short stacking energy: -45.553 Base-Backbone interact. energy: -0.225 local terms energy: -90.837793 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -568.299157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.299157 (E_RNA) where: Base-Base interactions energy: -400.491 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.043 local terms energy: -167.765376 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.181 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -556.638923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.638923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.638923 (E_RNA) where: Base-Base interactions energy: -400.161 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.281 local terms energy: -156.197392 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -546.862114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.862114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862114 (E_RNA) where: Base-Base interactions energy: -388.761 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.015 local terms energy: -158.085286 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -21.155 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: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -539.497770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.497770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.497770 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -144.761 Base-Backbone interact. energy: -0.006 local terms energy: -155.676116 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.460 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: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -544.698527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.698527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.698527 (E_RNA) where: Base-Base interactions energy: -389.811 where: short stacking energy: -150.441 Base-Backbone interact. energy: -0.002 local terms energy: -155.274077 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -534.204478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.204478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.204478 (E_RNA) where: Base-Base interactions energy: -378.952 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.010 local terms energy: -155.242028 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -489.115291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.115291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.115291 (E_RNA) where: Base-Base interactions energy: -351.344 where: short stacking energy: -131.734 Base-Backbone interact. energy: -0.230 local terms energy: -137.542016 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -35.160 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: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -445.362873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.362873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.362873 (E_RNA) where: Base-Base interactions energy: -330.217 where: short stacking energy: -127.365 Base-Backbone interact. energy: 3.034 local terms energy: -118.179695 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -289.386213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.386213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.386213 (E_RNA) where: Base-Base interactions energy: -173.474 where: short stacking energy: -79.239 Base-Backbone interact. energy: 0.734 local terms energy: -117.095337 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -147.616833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.616833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.616833 (E_RNA) where: Base-Base interactions energy: -51.244 where: short stacking energy: -21.703 Base-Backbone interact. energy: -1.753 local terms energy: -94.619693 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -566.613743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.613743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613743 (E_RNA) where: Base-Base interactions energy: -403.631 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.007 local terms energy: -162.975954 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -563.366494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.366494 (E_RNA) where: Base-Base interactions energy: -399.037 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.433 local terms energy: -163.896942 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -554.919026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.919026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.919026 (E_RNA) where: Base-Base interactions energy: -392.518 where: short stacking energy: -151.761 Base-Backbone interact. energy: -0.002 local terms energy: -162.399397 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.263 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: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -559.715478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.715478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.715478 (E_RNA) where: Base-Base interactions energy: -391.473 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.001 local terms energy: -169.199883 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -535.422485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.422485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.422485 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.005 local terms energy: -153.900037 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.524 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -528.920336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.920336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.920336 (E_RNA) where: Base-Base interactions energy: -390.914 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.001 local terms energy: -138.004559 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -16.981 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: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -464.614018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.614018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.614018 (E_RNA) where: Base-Base interactions energy: -344.312 where: short stacking energy: -129.091 Base-Backbone interact. energy: 0.456 local terms energy: -120.758530 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -31.804 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: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -447.323220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.323220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.323220 (E_RNA) where: Base-Base interactions energy: -321.736 where: short stacking energy: -118.689 Base-Backbone interact. energy: 4.189 local terms energy: -129.776101 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -34.185 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -299.445854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.445854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.445854 (E_RNA) where: Base-Base interactions energy: -203.507 where: short stacking energy: -87.682 Base-Backbone interact. energy: 1.400 local terms energy: -97.339405 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -151.056178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.056178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.056178 (E_RNA) where: Base-Base interactions energy: -51.697 where: short stacking energy: -41.421 Base-Backbone interact. energy: -1.020 local terms energy: -98.340145 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -562.520776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.520776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.520776 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.002 local terms energy: -158.567588 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -563.768579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.768579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.768579 (E_RNA) where: Base-Base interactions energy: -400.944 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.000 local terms energy: -163.059151 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -553.944001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944001 (E_RNA) where: Base-Base interactions energy: -400.726 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.292 local terms energy: -152.926120 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -548.090736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.090736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.090736 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.002 local terms energy: -150.108138 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -532.684923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.684923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.684923 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.156 local terms energy: -138.692189 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -21.408 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: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -533.890260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.890260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.890260 (E_RNA) where: Base-Base interactions energy: -384.442 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.295 local terms energy: -149.153392 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -475.259724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.259724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.259724 (E_RNA) where: Base-Base interactions energy: -340.908 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.014 local terms energy: -134.338062 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -36.387 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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -441.794629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.794629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.794629 (E_RNA) where: Base-Base interactions energy: -311.877 where: short stacking energy: -112.637 Base-Backbone interact. energy: -0.069 local terms energy: -129.849234 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -290.623917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.623917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.623917 (E_RNA) where: Base-Base interactions energy: -178.936 where: short stacking energy: -76.305 Base-Backbone interact. energy: 0.271 local terms energy: -111.958712 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -15.652 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: 358 Temperature: 1.350000 Total energy: -125.483358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.483358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.483358 (E_RNA) where: Base-Base interactions energy: -49.140 where: short stacking energy: -37.127 Base-Backbone interact. energy: 0.133 local terms energy: -76.475524 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: 3.583 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -571.365332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.365332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.365332 (E_RNA) where: Base-Base interactions energy: -416.415 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.002 local terms energy: -154.948649 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -52.143 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: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -556.406163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.406163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.406163 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.001 local terms energy: -157.578695 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.470 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: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -562.833757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.833757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.833757 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.281 local terms energy: -159.240329 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -537.089841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.089841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.089841 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.032 local terms energy: -149.079847 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -19.248 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: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -539.662488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.662488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.662488 (E_RNA) where: Base-Base interactions energy: -389.653 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.001 local terms energy: -150.264462 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -521.123620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.123620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.123620 (E_RNA) where: Base-Base interactions energy: -365.040 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.011 local terms energy: -156.073065 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -25.351 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: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -461.142179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.142179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.142179 (E_RNA) where: Base-Base interactions energy: -330.454 where: short stacking energy: -127.838 Base-Backbone interact. energy: -0.265 local terms energy: -130.423446 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -414.074099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.074099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.074099 (E_RNA) where: Base-Base interactions energy: -304.895 where: short stacking energy: -102.730 Base-Backbone interact. energy: -0.108 local terms energy: -109.143637 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -220.279428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.279428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.279428 (E_RNA) where: Base-Base interactions energy: -141.370 where: short stacking energy: -71.145 Base-Backbone interact. energy: 0.507 local terms energy: -79.416625 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -134.697629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.697629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.697629 (E_RNA) where: Base-Base interactions energy: -50.940 where: short stacking energy: -46.507 Base-Backbone interact. energy: -1.431 local terms energy: -82.326285 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -562.359843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359843 (E_RNA) where: Base-Base interactions energy: -405.555 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.008 local terms energy: -156.796491 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -557.806876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.806876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.806876 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.007 local terms energy: -155.314933 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -49.278 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: 360 Temperature: 1.000000 Total energy: -559.185886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.185886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.185886 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.001 local terms energy: -155.198567 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -49.224 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: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -543.544936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.544936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.544936 (E_RNA) where: Base-Base interactions energy: -392.713 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.241 local terms energy: -150.590915 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -533.468344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.468344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.468344 (E_RNA) where: Base-Base interactions energy: -382.636 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.015 local terms energy: -150.817360 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -18.516 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: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -533.196104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.196104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.196104 (E_RNA) where: Base-Base interactions energy: -378.565 where: short stacking energy: -147.078 Base-Backbone interact. energy: -0.002 local terms energy: -158.109605 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -22.080 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: 3.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -438.325629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.325629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.325629 (E_RNA) where: Base-Base interactions energy: -311.488 where: short stacking energy: -115.801 Base-Backbone interact. energy: -0.089 local terms energy: -127.653576 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -469.803602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.803602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.803602 (E_RNA) where: Base-Base interactions energy: -332.467 where: short stacking energy: -125.137 Base-Backbone interact. energy: -1.664 local terms energy: -135.672268 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -136.271098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.271098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.271098 (E_RNA) where: Base-Base interactions energy: -34.641 where: short stacking energy: -32.439 Base-Backbone interact. energy: -0.513 local terms energy: -101.117136 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: 1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -220.889934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.889934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.889934 (E_RNA) where: Base-Base interactions energy: -133.704 where: short stacking energy: -55.192 Base-Backbone interact. energy: 1.175 local terms energy: -88.360535 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -5.587 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: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -565.053798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.053798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.053798 (E_RNA) where: Base-Base interactions energy: -394.861 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.001 local terms energy: -170.192066 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -26.014 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: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -568.957585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.957585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.957585 (E_RNA) where: Base-Base interactions energy: -405.111 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.014 local terms energy: -163.832829 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -555.943967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.943967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.943967 (E_RNA) where: Base-Base interactions energy: -393.673 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.006 local terms energy: -162.264994 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -548.560492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.560492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.560492 (E_RNA) where: Base-Base interactions energy: -400.435 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.005 local terms energy: -148.234591 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.284 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: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -531.959400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.959400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.959400 (E_RNA) where: Base-Base interactions energy: -379.579 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.000 local terms energy: -152.379889 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.060 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: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -522.205440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.205440 (E_RNA) where: Base-Base interactions energy: -372.261 where: short stacking energy: -150.037 Base-Backbone interact. energy: 0.216 local terms energy: -150.160929 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -44.530 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -426.820648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.820648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.820648 (E_RNA) where: Base-Base interactions energy: -304.581 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.022 local terms energy: -123.397246 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -465.346462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.346462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.346462 (E_RNA) where: Base-Base interactions energy: -339.618 where: short stacking energy: -125.697 Base-Backbone interact. energy: -0.094 local terms energy: -125.634503 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -133.845266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.845266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.845266 (E_RNA) where: Base-Base interactions energy: -48.644 where: short stacking energy: -44.254 Base-Backbone interact. energy: -2.028 local terms energy: -83.172921 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -200.491454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.491454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.491454 (E_RNA) where: Base-Base interactions energy: -112.218 where: short stacking energy: -60.161 Base-Backbone interact. energy: -0.255 local terms energy: -88.018721 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -561.912091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.912091 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.213 local terms energy: -161.453656 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -23.202 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: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -560.149137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.149137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.149137 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.327 local terms energy: -158.195182 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -549.641628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.641628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.641628 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.004 local terms energy: -152.097945 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.963 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: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -543.356209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.356209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.356209 (E_RNA) where: Base-Base interactions energy: -392.656 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.001 local terms energy: -150.699507 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -552.301141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.301141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.301141 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.002 local terms energy: -152.383341 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -525.879631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.879631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.879631 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -144.005 Base-Backbone interact. energy: 2.523 local terms energy: -148.266182 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -456.137419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.137419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.137419 (E_RNA) where: Base-Base interactions energy: -323.541 where: short stacking energy: -121.394 Base-Backbone interact. energy: -0.291 local terms energy: -132.306082 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -33.981 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: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -410.402468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.402468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.402468 (E_RNA) where: Base-Base interactions energy: -297.635 where: short stacking energy: -108.563 Base-Backbone interact. energy: 0.772 local terms energy: -113.668348 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -222.131794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.131794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.131794 (E_RNA) where: Base-Base interactions energy: -137.297 where: short stacking energy: -65.745 Base-Backbone interact. energy: -0.960 local terms energy: -83.874960 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -10.313 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: 362 Temperature: 1.350000 Total energy: -127.602412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.602412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.602412 (E_RNA) where: Base-Base interactions energy: -42.163 where: short stacking energy: -38.248 Base-Backbone interact. energy: -0.111 local terms energy: -85.328292 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: 1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -564.291095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.291095 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.004 local terms energy: -158.949075 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -555.849723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.849723 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.043 local terms energy: -159.459368 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -49.103 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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -548.328183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.328183 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.096 local terms energy: -150.022263 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -543.661090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.661090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.661090 (E_RNA) where: Base-Base interactions energy: -384.688 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.079 local terms energy: -158.894039 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -540.064956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.064956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.064956 (E_RNA) where: Base-Base interactions energy: -394.473 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.010 local terms energy: -145.582186 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -16.377 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: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -519.823378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.823378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.823378 (E_RNA) where: Base-Base interactions energy: -370.929 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.046 local terms energy: -148.848243 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -440.818355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.818355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.818355 (E_RNA) where: Base-Base interactions energy: -319.052 where: short stacking energy: -124.822 Base-Backbone interact. energy: -1.523 local terms energy: -120.243469 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -32.979 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: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -403.942609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.942609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.942609 (E_RNA) where: Base-Base interactions energy: -295.620 where: short stacking energy: -113.355 Base-Backbone interact. energy: -0.137 local terms energy: -108.185812 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -133.759223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.759223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.759223 (E_RNA) where: Base-Base interactions energy: -51.692 where: short stacking energy: -35.007 Base-Backbone interact. energy: -0.537 local terms energy: -82.137314 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -152.843047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.843047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.843047 (E_RNA) where: Base-Base interactions energy: -64.900 where: short stacking energy: -47.487 Base-Backbone interact. energy: -1.329 local terms energy: -88.179956 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -10.847 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: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -579.604037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.604037 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.002 local terms energy: -165.996865 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.391 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: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -564.533447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.533447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.533447 (E_RNA) where: Base-Base interactions energy: -397.832 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.001 local terms energy: -166.700021 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -27.097 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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -557.557050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.557050 (E_RNA) where: Base-Base interactions energy: -399.886 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.025 local terms energy: -157.646279 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -535.601789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.601789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.601789 (E_RNA) where: Base-Base interactions energy: -386.809 where: short stacking energy: -146.031 Base-Backbone interact. energy: -0.722 local terms energy: -148.070555 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.770 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: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -530.652658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.652658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.652658 (E_RNA) where: Base-Base interactions energy: -392.692 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.015 local terms energy: -137.945122 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -45.115 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: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -523.972208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.972208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.972208 (E_RNA) where: Base-Base interactions energy: -385.494 where: short stacking energy: -146.977 Base-Backbone interact. energy: -0.049 local terms energy: -138.428865 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -45.472 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: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -435.932761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.932761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.932761 (E_RNA) where: Base-Base interactions energy: -309.146 where: short stacking energy: -116.384 Base-Backbone interact. energy: -0.494 local terms energy: -126.292463 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -31.374 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: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -396.739878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.739878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.739878 (E_RNA) where: Base-Base interactions energy: -277.780 where: short stacking energy: -104.402 Base-Backbone interact. energy: 0.066 local terms energy: -119.826656 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -167.668793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.668793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.668793 (E_RNA) where: Base-Base interactions energy: -93.273 where: short stacking energy: -46.145 Base-Backbone interact. energy: -0.616 local terms energy: -73.779899 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -1.034 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: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -175.237060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.237060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.237060 (E_RNA) where: Base-Base interactions energy: -89.888 where: short stacking energy: -32.512 Base-Backbone interact. energy: -0.366 local terms energy: -84.983381 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: 3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -573.332157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.332157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.332157 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.047 local terms energy: -167.428181 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -52.584 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: 365 Temperature: 0.950000 Total energy: -558.096104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.096104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.096104 (E_RNA) where: Base-Base interactions energy: -403.010 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.045 local terms energy: -155.553716 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -26.235 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: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -556.865735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.865735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.865735 (E_RNA) where: Base-Base interactions energy: -390.273 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.024 local terms energy: -166.567910 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -546.357889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.357889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.357889 (E_RNA) where: Base-Base interactions energy: -398.518 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.002 local terms energy: -147.837809 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -542.814131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.814131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.814131 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.004 local terms energy: -161.497731 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -514.803628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.803628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.803628 (E_RNA) where: Base-Base interactions energy: -370.945 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.040 local terms energy: -143.818832 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -42.187 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -464.428393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.428393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.428393 (E_RNA) where: Base-Base interactions energy: -333.447 where: short stacking energy: -129.244 Base-Backbone interact. energy: 1.439 local terms energy: -132.420666 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -424.047032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.047032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.047032 (E_RNA) where: Base-Base interactions energy: -320.394 where: short stacking energy: -118.558 Base-Backbone interact. energy: -0.719 local terms energy: -102.933878 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -207.346252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.346252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.346252 (E_RNA) where: Base-Base interactions energy: -109.874 where: short stacking energy: -52.547 Base-Backbone interact. energy: -0.575 local terms energy: -97.314836 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -227.421708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.421708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.421708 (E_RNA) where: Base-Base interactions energy: -133.894 where: short stacking energy: -62.560 Base-Backbone interact. energy: -1.088 local terms energy: -92.439594 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -7.061 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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -562.805363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.805363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805363 (E_RNA) where: Base-Base interactions energy: -403.893 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.009 local terms energy: -158.903227 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.529 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: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -551.689511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.689511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.689511 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.014 local terms energy: -153.888593 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -559.110029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.110029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.110029 (E_RNA) where: Base-Base interactions energy: -396.334 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.001 local terms energy: -162.775302 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -543.346237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.346237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.346237 (E_RNA) where: Base-Base interactions energy: -384.487 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.009 local terms energy: -158.850607 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -536.646070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.646070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.646070 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -146.553 Base-Backbone interact. energy: -0.004 local terms energy: -156.610163 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -541.246106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.246106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.246106 (E_RNA) where: Base-Base interactions energy: -391.819 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.016 local terms energy: -149.410853 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -427.862557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.862557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.862557 (E_RNA) where: Base-Base interactions energy: -303.303 where: short stacking energy: -119.864 Base-Backbone interact. energy: -0.570 local terms energy: -124.751829 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -435.043634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.043634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.043634 (E_RNA) where: Base-Base interactions energy: -324.425 where: short stacking energy: -111.494 Base-Backbone interact. energy: 0.550 local terms energy: -111.168645 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -238.553495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.553495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.553495 (E_RNA) where: Base-Base interactions energy: -151.573 where: short stacking energy: -60.469 Base-Backbone interact. energy: -0.536 local terms energy: -86.444278 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -202.515656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.515656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.515656 (E_RNA) where: Base-Base interactions energy: -110.538 where: short stacking energy: -57.217 Base-Backbone interact. energy: -0.589 local terms energy: -91.388386 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -565.334086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.334086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334086 (E_RNA) where: Base-Base interactions energy: -402.095 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.002 local terms energy: -163.237022 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -554.544919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.544919 (E_RNA) where: Base-Base interactions energy: -392.241 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.005 local terms energy: -162.299196 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -553.909744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.909744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.909744 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.003 local terms energy: -155.539826 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -538.381913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.381913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.381913 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.008 local terms energy: -147.499310 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -548.656729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.656729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.656729 (E_RNA) where: Base-Base interactions energy: -387.063 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.002 local terms energy: -162.097328 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -461.561998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.561998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.561998 (E_RNA) where: Base-Base interactions energy: -332.782 where: short stacking energy: -134.054 Base-Backbone interact. energy: -0.381 local terms energy: -128.398721 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -537.336066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.336066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.336066 (E_RNA) where: Base-Base interactions energy: -387.626 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.014 local terms energy: -149.696794 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -426.903070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.903070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.903070 (E_RNA) where: Base-Base interactions energy: -302.432 where: short stacking energy: -123.138 Base-Backbone interact. energy: -1.261 local terms energy: -123.209696 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -31.734 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: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -237.363252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.363252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.363252 (E_RNA) where: Base-Base interactions energy: -139.839 where: short stacking energy: -66.433 Base-Backbone interact. energy: 1.707 local terms energy: -99.230379 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -8.374 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: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -168.586064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.586064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.586064 (E_RNA) where: Base-Base interactions energy: -89.425 where: short stacking energy: -52.926 Base-Backbone interact. energy: -0.635 local terms energy: -78.526100 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -1.284 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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -572.358443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.358443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.358443 (E_RNA) where: Base-Base interactions energy: -406.680 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.020 local terms energy: -165.658490 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.517 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: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -559.950209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.950209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.950209 (E_RNA) where: Base-Base interactions energy: -410.627 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.003 local terms energy: -149.319859 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -552.106303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.106303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.106303 (E_RNA) where: Base-Base interactions energy: -395.079 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.019 local terms energy: -157.771868 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -551.239788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.239788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.239788 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.473 local terms energy: -157.227588 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -21.529 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: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -526.350895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.350895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.350895 (E_RNA) where: Base-Base interactions energy: -381.438 where: short stacking energy: -148.014 Base-Backbone interact. energy: -0.355 local terms energy: -145.707851 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -460.621861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.621861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.621861 (E_RNA) where: Base-Base interactions energy: -324.201 where: short stacking energy: -125.210 Base-Backbone interact. energy: 2.861 local terms energy: -139.281821 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -534.033817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.033817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.033817 (E_RNA) where: Base-Base interactions energy: -384.539 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.011 local terms energy: -149.484004 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.209 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -397.955791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.955791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.955791 (E_RNA) where: Base-Base interactions energy: -280.839 where: short stacking energy: -107.216 Base-Backbone interact. energy: -1.466 local terms energy: -115.651404 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -229.924274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.924274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.924274 (E_RNA) where: Base-Base interactions energy: -134.885 where: short stacking energy: -63.179 Base-Backbone interact. energy: -0.964 local terms energy: -94.075153 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -6.477 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: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -137.278815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.278815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.278815 (E_RNA) where: Base-Base interactions energy: -47.269 where: short stacking energy: -34.510 Base-Backbone interact. energy: -1.959 local terms energy: -88.050842 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: 2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -568.011998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.011998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.011998 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -159.694 Base-Backbone interact. energy: 1.449 local terms energy: -163.023374 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -549.605166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.605166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.605166 (E_RNA) where: Base-Base interactions energy: -392.110 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.042 local terms energy: -157.452614 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -542.317407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.317407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.317407 (E_RNA) where: Base-Base interactions energy: -397.666 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.015 local terms energy: -144.636035 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -544.874144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.874144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.874144 (E_RNA) where: Base-Base interactions energy: -394.577 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.269 local terms energy: -150.028058 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -23.295 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -542.490707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.490707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.490707 (E_RNA) where: Base-Base interactions energy: -395.496 where: short stacking energy: -151.668 Base-Backbone interact. energy: -0.002 local terms energy: -146.992994 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -513.847531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.847531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.847531 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -141.809 Base-Backbone interact. energy: -0.101 local terms energy: -137.619698 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -430.210777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.210777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.210777 (E_RNA) where: Base-Base interactions energy: -303.444 where: short stacking energy: -108.205 Base-Backbone interact. energy: -0.342 local terms energy: -126.424333 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -28.395 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: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -398.555251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.555251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.555251 (E_RNA) where: Base-Base interactions energy: -275.967 where: short stacking energy: -108.658 Base-Backbone interact. energy: -0.272 local terms energy: -122.316304 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -236.168998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.168998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.168998 (E_RNA) where: Base-Base interactions energy: -137.732 where: short stacking energy: -60.099 Base-Backbone interact. energy: 1.836 local terms energy: -100.467759 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -143.383612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.383612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.383612 (E_RNA) where: Base-Base interactions energy: -55.571 where: short stacking energy: -28.695 Base-Backbone interact. energy: -1.477 local terms energy: -86.335536 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -572.599711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.599711 (E_RNA) where: Base-Base interactions energy: -406.258 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.012 local terms energy: -166.329342 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -566.279945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.279945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279945 (E_RNA) where: Base-Base interactions energy: -396.578 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.003 local terms energy: -169.698522 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -26.905 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -553.914712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.914712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.914712 (E_RNA) where: Base-Base interactions energy: -397.336 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.002 local terms energy: -156.576442 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -27.069 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: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -543.410331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.410331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.410331 (E_RNA) where: Base-Base interactions energy: -383.202 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.498 local terms energy: -159.710407 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -542.382909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.382909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.382909 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.050 local terms energy: -141.153991 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -518.625576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.625576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.625576 (E_RNA) where: Base-Base interactions energy: -372.205 where: short stacking energy: -136.936 Base-Backbone interact. energy: -0.021 local terms energy: -146.399401 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -441.431327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.431327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.431327 (E_RNA) where: Base-Base interactions energy: -306.678 where: short stacking energy: -118.540 Base-Backbone interact. energy: -1.625 local terms energy: -133.722685 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -398.170747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.170747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.170747 (E_RNA) where: Base-Base interactions energy: -288.168 where: short stacking energy: -98.634 Base-Backbone interact. energy: -0.186 local terms energy: -109.816237 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -236.792953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.792953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.792953 (E_RNA) where: Base-Base interactions energy: -135.920 where: short stacking energy: -66.738 Base-Backbone interact. energy: -0.709 local terms energy: -103.564648 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -122.368005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.368005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.368005 (E_RNA) where: Base-Base interactions energy: -38.712 where: short stacking energy: -28.233 Base-Backbone interact. energy: 4.284 local terms energy: -87.939279 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: 1.992 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: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -570.398519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.398519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.398519 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.002 local terms energy: -165.518703 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -560.122158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.122158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.122158 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.001 local terms energy: -160.606473 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -562.993204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.993204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.993204 (E_RNA) where: Base-Base interactions energy: -400.706 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.007 local terms energy: -162.279740 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.205 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: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -541.538634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.538634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.538634 (E_RNA) where: Base-Base interactions energy: -385.828 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.001 local terms energy: -155.994106 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -534.200213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.200213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.200213 (E_RNA) where: Base-Base interactions energy: -379.545 where: short stacking energy: -147.947 Base-Backbone interact. energy: -0.207 local terms energy: -154.449078 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -24.317 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: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -525.717333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.717333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.717333 (E_RNA) where: Base-Base interactions energy: -381.916 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.214 local terms energy: -143.587062 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -442.671330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.671330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.671330 (E_RNA) where: Base-Base interactions energy: -324.149 where: short stacking energy: -128.025 Base-Backbone interact. energy: 1.284 local terms energy: -120.660867 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -337.533812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.533812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.533812 (E_RNA) where: Base-Base interactions energy: -245.873 where: short stacking energy: -77.821 Base-Backbone interact. energy: -0.263 local terms energy: -91.974233 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -8.131 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: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -231.633460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.633460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.633460 (E_RNA) where: Base-Base interactions energy: -141.647 where: short stacking energy: -57.961 Base-Backbone interact. energy: -0.428 local terms energy: -89.557839 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -143.839777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.839777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.839777 (E_RNA) where: Base-Base interactions energy: -62.992 where: short stacking energy: -26.467 Base-Backbone interact. energy: 1.139 local terms energy: -81.986687 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: 8.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -570.241329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.241329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241329 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.000 local terms energy: -166.337239 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -48.904 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: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -563.966947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.966947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.966947 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.264 local terms energy: -160.562385 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.185 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: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -560.915338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.915338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.915338 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.000 local terms energy: -163.415746 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -48.260 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -539.153970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.153970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.153970 (E_RNA) where: Base-Base interactions energy: -382.420 where: short stacking energy: -146.766 Base-Backbone interact. energy: -0.000 local terms energy: -156.733463 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -533.626671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.626671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.626671 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -141.154 Base-Backbone interact. energy: -0.042 local terms energy: -153.784433 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -532.738612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.738612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.738612 (E_RNA) where: Base-Base interactions energy: -390.988 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.293 local terms energy: -141.457786 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -340.730447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.730447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.730447 (E_RNA) where: Base-Base interactions energy: -214.785 where: short stacking energy: -97.298 Base-Backbone interact. energy: 0.168 local terms energy: -126.778237 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -417.619446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.619446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.619446 (E_RNA) where: Base-Base interactions energy: -290.945 where: short stacking energy: -109.548 Base-Backbone interact. energy: -0.793 local terms energy: -125.881358 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -265.632745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.632745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.632745 (E_RNA) where: Base-Base interactions energy: -174.857 where: short stacking energy: -74.374 Base-Backbone interact. energy: -0.412 local terms energy: -90.363346 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -140.854624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.854624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.854624 (E_RNA) where: Base-Base interactions energy: -41.944 where: short stacking energy: -36.631 Base-Backbone interact. energy: -0.476 local terms energy: -98.434777 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -4.067 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: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -571.782898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.782898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782898 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.044 local terms energy: -168.007935 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -52.096 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: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -560.337745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.337745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.337745 (E_RNA) where: Base-Base interactions energy: -397.398 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.010 local terms energy: -162.929881 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -554.030776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.030776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030776 (E_RNA) where: Base-Base interactions energy: -391.439 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.313 local terms energy: -162.278871 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -546.066790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.066790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.066790 (E_RNA) where: Base-Base interactions energy: -390.543 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.256 local terms energy: -155.267943 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -537.598709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.598709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.598709 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.048 local terms energy: -153.909099 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.138 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: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -530.673065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.673065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.673065 (E_RNA) where: Base-Base interactions energy: -377.303 where: short stacking energy: -147.287 Base-Backbone interact. energy: -0.008 local terms energy: -153.361494 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.082 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: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -363.521138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.521138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.521138 (E_RNA) where: Base-Base interactions energy: -245.227 where: short stacking energy: -91.368 Base-Backbone interact. energy: -0.035 local terms energy: -118.259727 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -419.412963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.412963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.412963 (E_RNA) where: Base-Base interactions energy: -288.751 where: short stacking energy: -110.720 Base-Backbone interact. energy: -1.998 local terms energy: -128.663897 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -26.454 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -261.037560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.037560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.037560 (E_RNA) where: Base-Base interactions energy: -168.000 where: short stacking energy: -71.675 Base-Backbone interact. energy: -0.470 local terms energy: -92.567269 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -13.585 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: 373 Temperature: 1.350000 Total energy: -136.886353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.886353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.886353 (E_RNA) where: Base-Base interactions energy: -55.850 where: short stacking energy: -39.642 Base-Backbone interact. energy: -0.704 local terms energy: -80.331527 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: 4.630 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -564.527934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.527934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.527934 (E_RNA) where: Base-Base interactions energy: -407.330 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.166 local terms energy: -157.031569 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -566.023082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.023082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.023082 (E_RNA) where: Base-Base interactions energy: -403.761 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.002 local terms energy: -162.259660 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.655 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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -557.641640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.641640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.641640 (E_RNA) where: Base-Base interactions energy: -402.657 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.006 local terms energy: -154.978895 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -555.759287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.759287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.759287 (E_RNA) where: Base-Base interactions energy: -398.622 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.155 local terms energy: -156.982781 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -538.781936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.781936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.781936 (E_RNA) where: Base-Base interactions energy: -395.603 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.017 local terms energy: -143.161807 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -535.617218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.617218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.617218 (E_RNA) where: Base-Base interactions energy: -389.955 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.154 local terms energy: -145.508081 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -418.283872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.283872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.283872 (E_RNA) where: Base-Base interactions energy: -295.090 where: short stacking energy: -95.808 Base-Backbone interact. energy: -0.417 local terms energy: -122.776900 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -17.208 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: 374 Temperature: 1.250000 Total energy: -337.913107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.913107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.913107 (E_RNA) where: Base-Base interactions energy: -222.550 where: short stacking energy: -98.765 Base-Backbone interact. energy: -0.679 local terms energy: -114.684110 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -280.723274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.723274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.723274 (E_RNA) where: Base-Base interactions energy: -194.097 where: short stacking energy: -69.095 Base-Backbone interact. energy: -0.501 local terms energy: -86.125488 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -144.525817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.525817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.525817 (E_RNA) where: Base-Base interactions energy: -70.188 where: short stacking energy: -36.855 Base-Backbone interact. energy: -0.848 local terms energy: -74.922639 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: 4.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -561.420115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.420115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420115 (E_RNA) where: Base-Base interactions energy: -405.285 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.001 local terms energy: -156.217319 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -561.584795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.584795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.584795 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.003 local terms energy: -168.462128 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -26.097 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: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -553.491590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.491590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.491590 (E_RNA) where: Base-Base interactions energy: -391.079 where: short stacking energy: -150.585 Base-Backbone interact. energy: -0.017 local terms energy: -162.396004 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -548.640439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.640439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.640439 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.425 local terms energy: -151.972518 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -537.496189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.496189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.496189 (E_RNA) where: Base-Base interactions energy: -382.606 where: short stacking energy: -145.500 Base-Backbone interact. energy: 0.856 local terms energy: -155.746257 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -549.059791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.059791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.059791 (E_RNA) where: Base-Base interactions energy: -397.490 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.000 local terms energy: -151.644907 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -433.535709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.535709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.535709 (E_RNA) where: Base-Base interactions energy: -321.829 where: short stacking energy: -121.118 Base-Backbone interact. energy: -0.021 local terms energy: -111.686439 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -28.325 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: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -335.101780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.101780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.101780 (E_RNA) where: Base-Base interactions energy: -228.060 where: short stacking energy: -91.092 Base-Backbone interact. energy: 0.063 local terms energy: -107.104836 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -20.340 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -318.090282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.090282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.090282 (E_RNA) where: Base-Base interactions energy: -201.283 where: short stacking energy: -88.403 Base-Backbone interact. energy: -0.175 local terms energy: -116.632520 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -139.270270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.270270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.270270 (E_RNA) where: Base-Base interactions energy: -58.723 where: short stacking energy: -32.542 Base-Backbone interact. energy: -0.779 local terms energy: -79.768424 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: 0.610 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: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -574.486104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486104 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.004 local terms energy: -161.762216 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -18.237 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: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -553.991630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.991630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.991630 (E_RNA) where: Base-Base interactions energy: -401.985 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.001 local terms energy: -152.006250 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -555.587207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.587207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.587207 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.027 local terms energy: -158.709371 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -544.995675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.995675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.995675 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.129 local terms energy: -151.451967 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -545.185169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.185169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.185169 (E_RNA) where: Base-Base interactions energy: -385.079 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.001 local terms energy: -160.149940 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -28.010 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: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -523.188842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.188842 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.088 local terms energy: -142.702749 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -450.026221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.026221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.026221 (E_RNA) where: Base-Base interactions energy: -331.758 where: short stacking energy: -133.188 Base-Backbone interact. energy: 0.305 local terms energy: -118.572667 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -16.338 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -416.327358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.327358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.327358 (E_RNA) where: Base-Base interactions energy: -292.717 where: short stacking energy: -113.000 Base-Backbone interact. energy: -0.694 local terms energy: -122.917040 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -302.370560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.370560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.370560 (E_RNA) where: Base-Base interactions energy: -197.871 where: short stacking energy: -77.998 Base-Backbone interact. energy: 2.271 local terms energy: -106.769949 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -137.520794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.520794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.520794 (E_RNA) where: Base-Base interactions energy: -68.547 where: short stacking energy: -37.781 Base-Backbone interact. energy: -0.703 local terms energy: -68.269945 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: 1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -572.331831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.331831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.331831 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.002 local terms energy: -163.962418 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -558.297803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.297803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.297803 (E_RNA) where: Base-Base interactions energy: -406.152 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.574 local terms energy: -151.570978 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.652 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: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -548.573795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.573795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.573795 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.008 local terms energy: -155.268889 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.771 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: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -546.482161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.482161 (E_RNA) where: Base-Base interactions energy: -393.119 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.001 local terms energy: -153.361300 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -534.511395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.511395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.511395 (E_RNA) where: Base-Base interactions energy: -377.315 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.079 local terms energy: -157.709113 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -25.578 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: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -528.020496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.020496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.020496 (E_RNA) where: Base-Base interactions energy: -376.088 where: short stacking energy: -145.438 Base-Backbone interact. energy: -0.341 local terms energy: -151.591527 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -449.537746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.537746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.537746 (E_RNA) where: Base-Base interactions energy: -323.524 where: short stacking energy: -128.211 Base-Backbone interact. energy: -0.087 local terms energy: -125.926239 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -438.505448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.505448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.505448 (E_RNA) where: Base-Base interactions energy: -318.258 where: short stacking energy: -126.460 Base-Backbone interact. energy: -0.393 local terms energy: -121.459374 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -20.240 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: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -316.648340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.648340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.648340 (E_RNA) where: Base-Base interactions energy: -201.042 where: short stacking energy: -87.816 Base-Backbone interact. energy: -0.508 local terms energy: -115.098619 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -24.195 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -129.214687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.214687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.214687 (E_RNA) where: Base-Base interactions energy: -46.183 where: short stacking energy: -37.631 Base-Backbone interact. energy: -0.901 local terms energy: -82.131062 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: 3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -561.447745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.447745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.447745 (E_RNA) where: Base-Base interactions energy: -387.347 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.175 local terms energy: -173.924968 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -565.968803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.968803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.968803 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.091 local terms energy: -163.588045 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -552.787708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.787708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.787708 (E_RNA) where: Base-Base interactions energy: -402.401 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.008 local terms energy: -150.378872 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -534.970088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.970088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.970088 (E_RNA) where: Base-Base interactions energy: -391.939 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.001 local terms energy: -143.029443 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -529.751642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.751642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.751642 (E_RNA) where: Base-Base interactions energy: -388.571 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.028 local terms energy: -141.152708 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -534.413997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.413997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.413997 (E_RNA) where: Base-Base interactions energy: -392.612 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.005 local terms energy: -142.360510 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -25.002 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: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -455.141785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.141785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.141785 (E_RNA) where: Base-Base interactions energy: -319.594 where: short stacking energy: -123.250 Base-Backbone interact. energy: 4.541 local terms energy: -140.089305 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -418.289038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.289038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.289038 (E_RNA) where: Base-Base interactions energy: -297.940 where: short stacking energy: -109.373 Base-Backbone interact. energy: -0.892 local terms energy: -119.457214 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -26.412 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: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -319.060670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.060670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.060670 (E_RNA) where: Base-Base interactions energy: -212.611 where: short stacking energy: -84.687 Base-Backbone interact. energy: 1.117 local terms energy: -107.566754 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -122.411819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.411819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.411819 (E_RNA) where: Base-Base interactions energy: -45.790 where: short stacking energy: -33.190 Base-Backbone interact. energy: 3.441 local terms energy: -80.062790 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: 3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -563.894220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.894220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894220 (E_RNA) where: Base-Base interactions energy: -400.432 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.047 local terms energy: -163.415583 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -568.973970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.973970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.973970 (E_RNA) where: Base-Base interactions energy: -402.384 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.001 local terms energy: -166.589168 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -550.320296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.320296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.320296 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.126 local terms energy: -161.326091 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -533.557188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.557188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.557188 (E_RNA) where: Base-Base interactions energy: -392.161 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.002 local terms energy: -141.394731 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -526.644584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.644584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.644584 (E_RNA) where: Base-Base interactions energy: -384.957 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.487 local terms energy: -141.200397 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -526.358142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.358142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.358142 (E_RNA) where: Base-Base interactions energy: -381.969 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.002 local terms energy: -144.895873 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -429.360030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.360030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.360030 (E_RNA) where: Base-Base interactions energy: -314.079 where: short stacking energy: -111.627 Base-Backbone interact. energy: -0.277 local terms energy: -115.968759 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -320.720379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.720379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.720379 (E_RNA) where: Base-Base interactions energy: -207.344 where: short stacking energy: -94.172 Base-Backbone interact. energy: -0.312 local terms energy: -113.064186 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -399.923604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.923604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.923604 (E_RNA) where: Base-Base interactions energy: -290.877 where: short stacking energy: -110.831 Base-Backbone interact. energy: -0.300 local terms energy: -108.746135 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -123.963251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.963251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.963251 (E_RNA) where: Base-Base interactions energy: -33.743 where: short stacking energy: -24.206 Base-Backbone interact. energy: -0.395 local terms energy: -89.825873 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: 0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -564.418612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.418612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418612 (E_RNA) where: Base-Base interactions energy: -404.557 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.413 local terms energy: -159.449421 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.425 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: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -564.434126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.434126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434126 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -156.748 Base-Backbone interact. energy: 0.360 local terms energy: -166.344358 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.320 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: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -541.964067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.964067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964067 (E_RNA) where: Base-Base interactions energy: -386.783 where: short stacking energy: -139.507 Base-Backbone interact. energy: -0.241 local terms energy: -154.939806 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -545.074709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.074709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.074709 (E_RNA) where: Base-Base interactions energy: -380.089 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.001 local terms energy: -164.984735 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -46.948 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: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -530.922126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.922126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.922126 (E_RNA) where: Base-Base interactions energy: -381.407 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.332 local terms energy: -153.034550 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -21.026 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: 3.852 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -535.286344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.286344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.286344 (E_RNA) where: Base-Base interactions energy: -388.851 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.001 local terms energy: -146.434644 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -449.373897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.373897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.373897 (E_RNA) where: Base-Base interactions energy: -326.095 where: short stacking energy: -118.079 Base-Backbone interact. energy: 0.162 local terms energy: -123.440992 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -10.972 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: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -315.684065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.684065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.684065 (E_RNA) where: Base-Base interactions energy: -208.649 where: short stacking energy: -94.725 Base-Backbone interact. energy: -0.278 local terms energy: -106.757505 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -9.961 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: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -394.119174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.119174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.119174 (E_RNA) where: Base-Base interactions energy: -278.160 where: short stacking energy: -104.339 Base-Backbone interact. energy: -1.814 local terms energy: -114.145498 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -125.028204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.028204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.028204 (E_RNA) where: Base-Base interactions energy: -47.635 where: short stacking energy: -35.499 Base-Backbone interact. energy: -1.070 local terms energy: -76.322960 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: 6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -565.747793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.747793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.747793 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.011 local terms energy: -163.594627 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -21.545 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -551.459694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.459694 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.416 local terms energy: -159.482353 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -554.091017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.091017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.091017 (E_RNA) where: Base-Base interactions energy: -396.016 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.000 local terms energy: -158.074065 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -546.053664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.053664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.053664 (E_RNA) where: Base-Base interactions energy: -401.274 where: short stacking energy: -152.248 Base-Backbone interact. energy: 0.764 local terms energy: -145.651835 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -531.417956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.417956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.417956 (E_RNA) where: Base-Base interactions energy: -384.434 where: short stacking energy: -149.110 Base-Backbone interact. energy: -0.180 local terms energy: -146.804241 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -529.561438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.561438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.561438 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.297 local terms energy: -143.188907 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -434.772652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.772652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.772652 (E_RNA) where: Base-Base interactions energy: -325.861 where: short stacking energy: -124.243 Base-Backbone interact. energy: -0.665 local terms energy: -108.246357 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -387.791165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.791165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.791165 (E_RNA) where: Base-Base interactions energy: -287.352 where: short stacking energy: -107.411 Base-Backbone interact. energy: -0.272 local terms energy: -100.167223 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -291.378942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.378942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.378942 (E_RNA) where: Base-Base interactions energy: -189.078 where: short stacking energy: -80.264 Base-Backbone interact. energy: -0.037 local terms energy: -102.263454 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -14.307 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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -122.932208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.932208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.932208 (E_RNA) where: Base-Base interactions energy: -40.533 where: short stacking energy: -38.436 Base-Backbone interact. energy: -0.114 local terms energy: -82.284819 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -560.844572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.844572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.844572 (E_RNA) where: Base-Base interactions energy: -401.776 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.021 local terms energy: -160.056663 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -558.705194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.705194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.705194 (E_RNA) where: Base-Base interactions energy: -391.323 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.241 local terms energy: -167.141360 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -549.209431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.209431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.209431 (E_RNA) where: Base-Base interactions energy: -390.945 where: short stacking energy: -154.972 Base-Backbone interact. energy: 0.455 local terms energy: -158.719228 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -551.697020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.697020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.697020 (E_RNA) where: Base-Base interactions energy: -396.868 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.264 local terms energy: -154.565112 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -21.670 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -528.938716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.938716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.938716 (E_RNA) where: Base-Base interactions energy: -373.608 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.009 local terms energy: -155.751214 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -535.128736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.128736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.128736 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -147.461 Base-Backbone interact. energy: -0.002 local terms energy: -157.141336 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -20.320 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: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -428.120751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.120751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.120751 (E_RNA) where: Base-Base interactions energy: -303.772 where: short stacking energy: -108.776 Base-Backbone interact. energy: -0.931 local terms energy: -123.418398 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -399.283089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.283089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.283089 (E_RNA) where: Base-Base interactions energy: -282.419 where: short stacking energy: -105.298 Base-Backbone interact. energy: -0.017 local terms energy: -116.846985 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -23.802 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: 382 Temperature: 1.300000 Total energy: -299.103063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.103063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.103063 (E_RNA) where: Base-Base interactions energy: -198.719 where: short stacking energy: -83.739 Base-Backbone interact. energy: 1.584 local terms energy: -101.967475 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -142.146047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.146047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.146047 (E_RNA) where: Base-Base interactions energy: -49.522 where: short stacking energy: -40.350 Base-Backbone interact. energy: -0.474 local terms energy: -92.150274 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -565.448298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.448298 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.212 local terms energy: -164.643735 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.370 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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -558.470592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.470592 (E_RNA) where: Base-Base interactions energy: -399.950 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.001 local terms energy: -158.519580 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -554.020682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.020682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.020682 (E_RNA) where: Base-Base interactions energy: -408.546 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.001 local terms energy: -147.447061 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -539.446935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.446935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.446935 (E_RNA) where: Base-Base interactions energy: -388.396 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.030 local terms energy: -151.020541 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -46.720 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: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -542.373200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.373200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.373200 (E_RNA) where: Base-Base interactions energy: -392.907 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.004 local terms energy: -149.634250 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.025 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: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -534.245334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.245334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.245334 (E_RNA) where: Base-Base interactions energy: -386.439 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.002 local terms energy: -148.625810 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -438.967000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.967000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.967000 (E_RNA) where: Base-Base interactions energy: -311.929 where: short stacking energy: -120.343 Base-Backbone interact. energy: -1.186 local terms energy: -125.851259 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -396.373718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.373718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.373718 (E_RNA) where: Base-Base interactions energy: -291.849 where: short stacking energy: -105.998 Base-Backbone interact. energy: -0.504 local terms energy: -104.488934 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -286.724890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.724890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.724890 (E_RNA) where: Base-Base interactions energy: -177.884 where: short stacking energy: -76.330 Base-Backbone interact. energy: -0.399 local terms energy: -108.441497 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -124.788617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.788617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.788617 (E_RNA) where: Base-Base interactions energy: -42.926 where: short stacking energy: -35.251 Base-Backbone interact. energy: -1.722 local terms energy: -80.141078 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: 2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -571.176011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.176011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176011 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.046 local terms energy: -167.690538 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -27.663 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: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -562.925283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.925283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.925283 (E_RNA) where: Base-Base interactions energy: -404.468 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.239 local terms energy: -158.218341 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -548.776009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.776009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.776009 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.000 local terms energy: -149.909368 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -549.803310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.803310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.803310 (E_RNA) where: Base-Base interactions energy: -386.640 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.004 local terms energy: -163.158975 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -26.729 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: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -532.782757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.782757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782757 (E_RNA) where: Base-Base interactions energy: -378.214 where: short stacking energy: -146.275 Base-Backbone interact. energy: -0.414 local terms energy: -154.537666 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -535.017424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.017424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.017424 (E_RNA) where: Base-Base interactions energy: -378.290 where: short stacking energy: -143.799 Base-Backbone interact. energy: 0.010 local terms energy: -156.876086 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -26.629 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: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -396.760747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.760747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.760747 (E_RNA) where: Base-Base interactions energy: -281.319 where: short stacking energy: -110.317 Base-Backbone interact. energy: -0.274 local terms energy: -115.168171 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -25.337 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: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -435.622866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.622866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.622866 (E_RNA) where: Base-Base interactions energy: -327.975 where: short stacking energy: -126.047 Base-Backbone interact. energy: 1.064 local terms energy: -108.711798 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -30.270 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: 384 Temperature: 1.300000 Total energy: -305.287924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.287924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.287924 (E_RNA) where: Base-Base interactions energy: -203.827 where: short stacking energy: -93.112 Base-Backbone interact. energy: -0.463 local terms energy: -100.998423 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -132.586217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.586217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.586217 (E_RNA) where: Base-Base interactions energy: -45.782 where: short stacking energy: -29.916 Base-Backbone interact. energy: 0.395 local terms energy: -87.576828 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -573.363285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363285 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.024 local terms energy: -167.328967 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -573.741509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.741509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.741509 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.001 local terms energy: -161.852017 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -551.408561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.408561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.408561 (E_RNA) where: Base-Base interactions energy: -393.190 where: short stacking energy: -155.530 Base-Backbone interact. energy: -0.003 local terms energy: -158.215909 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -21.243 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: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -543.373530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.373530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.373530 (E_RNA) where: Base-Base interactions energy: -388.880 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.603 local terms energy: -153.950294 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -536.250363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.250363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.250363 (E_RNA) where: Base-Base interactions energy: -377.677 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.072 local terms energy: -158.742065 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -533.194069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.194069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.194069 (E_RNA) where: Base-Base interactions energy: -384.564 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.180 local terms energy: -148.450489 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -19.996 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: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -414.597666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.597666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.597666 (E_RNA) where: Base-Base interactions energy: -292.958 where: short stacking energy: -118.705 Base-Backbone interact. energy: -0.470 local terms energy: -121.169852 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -463.934429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.934429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.934429 (E_RNA) where: Base-Base interactions energy: -338.387 where: short stacking energy: -126.086 Base-Backbone interact. energy: -2.433 local terms energy: -123.114077 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -31.054 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: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -298.162218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.162218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.162218 (E_RNA) where: Base-Base interactions energy: -198.707 where: short stacking energy: -83.092 Base-Backbone interact. energy: -1.016 local terms energy: -98.481597 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -16.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -117.991115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.991115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.991115 (E_RNA) where: Base-Base interactions energy: -38.226 where: short stacking energy: -32.569 Base-Backbone interact. energy: -1.251 local terms energy: -78.704757 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: 4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -563.588277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.588277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.588277 (E_RNA) where: Base-Base interactions energy: -402.528 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.204 local terms energy: -161.245157 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -562.208865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.208865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.208865 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.001 local terms energy: -151.174252 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -557.242953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.242953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.242953 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.231 local terms energy: -155.732758 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -538.215871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.215871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.215871 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.419 local terms energy: -155.742710 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -542.838704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.838704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.838704 (E_RNA) where: Base-Base interactions energy: -385.204 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.242 local terms energy: -157.957621 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -21.555 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: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -540.201263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.201263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.201263 (E_RNA) where: Base-Base interactions energy: -388.089 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.551 local terms energy: -151.560821 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.091 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: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -467.186678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.186678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.186678 (E_RNA) where: Base-Base interactions energy: -337.130 where: short stacking energy: -131.919 Base-Backbone interact. energy: 1.042 local terms energy: -131.098653 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -431.238244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.238244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.238244 (E_RNA) where: Base-Base interactions energy: -289.559 where: short stacking energy: -118.704 Base-Backbone interact. energy: -0.878 local terms energy: -140.801424 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -33.944 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -301.938730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.938730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.938730 (E_RNA) where: Base-Base interactions energy: -194.410 where: short stacking energy: -83.030 Base-Backbone interact. energy: -0.361 local terms energy: -108.759348 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -146.427823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.427823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.427823 (E_RNA) where: Base-Base interactions energy: -65.886 where: short stacking energy: -26.263 Base-Backbone interact. energy: 0.514 local terms energy: -81.055661 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: 4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -576.723680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.723680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.723680 (E_RNA) where: Base-Base interactions energy: -413.913 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.001 local terms energy: -163.151255 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -559.924408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.924408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.924408 (E_RNA) where: Base-Base interactions energy: -396.706 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.491 local terms energy: -162.728142 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -25.669 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -554.903512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.903512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.903512 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.063 local terms energy: -161.368620 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -533.149679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.149679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.149679 (E_RNA) where: Base-Base interactions energy: -375.759 where: short stacking energy: -140.433 Base-Backbone interact. energy: -0.003 local terms energy: -157.387516 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -542.752806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.752806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.752806 (E_RNA) where: Base-Base interactions energy: -390.307 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.127 local terms energy: -152.318904 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -533.931117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.931117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.931117 (E_RNA) where: Base-Base interactions energy: -376.441 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.007 local terms energy: -157.482829 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -450.482721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.482721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.482721 (E_RNA) where: Base-Base interactions energy: -321.431 where: short stacking energy: -119.687 Base-Backbone interact. energy: 0.555 local terms energy: -129.607062 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -16.176 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: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -438.252896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.252896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.252896 (E_RNA) where: Base-Base interactions energy: -315.065 where: short stacking energy: -126.443 Base-Backbone interact. energy: -0.501 local terms energy: -122.686973 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -283.639501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.639501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.639501 (E_RNA) where: Base-Base interactions energy: -186.457 where: short stacking energy: -73.443 Base-Backbone interact. energy: -0.537 local terms energy: -96.645120 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -9.031 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -145.100194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.100194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.100194 (E_RNA) where: Base-Base interactions energy: -63.371 where: short stacking energy: -35.825 Base-Backbone interact. energy: -0.402 local terms energy: -81.326757 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: 4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -573.399563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.399563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399563 (E_RNA) where: Base-Base interactions energy: -402.789 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.001 local terms energy: -171.135701 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -560.920246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.920246 (E_RNA) where: Base-Base interactions energy: -393.717 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.241 local terms energy: -166.961961 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -21.774 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -548.228687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.228687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.228687 (E_RNA) where: Base-Base interactions energy: -391.134 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.041 local terms energy: -157.054021 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.059 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: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -552.052920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052920 (E_RNA) where: Base-Base interactions energy: -399.302 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.002 local terms energy: -152.748895 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -536.997534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.997534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.997534 (E_RNA) where: Base-Base interactions energy: -384.192 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.057 local terms energy: -152.748671 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -529.346193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.346193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.346193 (E_RNA) where: Base-Base interactions energy: -382.683 where: short stacking energy: -145.177 Base-Backbone interact. energy: -0.001 local terms energy: -146.662450 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -431.817331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.817331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.817331 (E_RNA) where: Base-Base interactions energy: -299.638 where: short stacking energy: -117.311 Base-Backbone interact. energy: -0.479 local terms energy: -131.700128 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -454.435889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.435889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.435889 (E_RNA) where: Base-Base interactions energy: -322.574 where: short stacking energy: -123.829 Base-Backbone interact. energy: -0.943 local terms energy: -130.918585 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -17.735 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: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -312.347533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.347533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.347533 (E_RNA) where: Base-Base interactions energy: -205.242 where: short stacking energy: -80.869 Base-Backbone interact. energy: -0.180 local terms energy: -106.925527 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -156.675533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.675533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.675533 (E_RNA) where: Base-Base interactions energy: -76.147 where: short stacking energy: -35.541 Base-Backbone interact. energy: -0.607 local terms energy: -79.921547 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: 4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -564.170066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170066 (E_RNA) where: Base-Base interactions energy: -398.889 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.136 local terms energy: -165.344422 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -563.048103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.048103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.048103 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.010 local terms energy: -157.877884 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -556.194295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.194295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.194295 (E_RNA) where: Base-Base interactions energy: -384.198 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.788 local terms energy: -171.268530 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -544.255899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.255899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.255899 (E_RNA) where: Base-Base interactions energy: -394.039 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.124 local terms energy: -150.092430 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -531.625996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.625996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.625996 (E_RNA) where: Base-Base interactions energy: -384.004 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.618 local terms energy: -147.606643 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -18.343 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: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -525.774154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.774154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.774154 (E_RNA) where: Base-Base interactions energy: -385.216 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.117 local terms energy: -140.441051 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -448.404313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.404313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.404313 (E_RNA) where: Base-Base interactions energy: -327.518 where: short stacking energy: -126.459 Base-Backbone interact. energy: -0.691 local terms energy: -121.721044 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -368.798485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.798485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.798485 (E_RNA) where: Base-Base interactions energy: -263.454 where: short stacking energy: -93.899 Base-Backbone interact. energy: -0.658 local terms energy: -104.686756 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -21.514 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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -461.505209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.505209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.505209 (E_RNA) where: Base-Base interactions energy: -338.606 where: short stacking energy: -132.174 Base-Backbone interact. energy: 0.891 local terms energy: -123.790965 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -122.479590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.479590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.479590 (E_RNA) where: Base-Base interactions energy: -30.604 where: short stacking energy: -17.079 Base-Backbone interact. energy: 0.817 local terms energy: -92.692820 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: 3.152 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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -566.942392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.942392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.942392 (E_RNA) where: Base-Base interactions energy: -400.864 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.437 local terms energy: -165.957110 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -563.211862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.211862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.211862 (E_RNA) where: Base-Base interactions energy: -406.340 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.042 local terms energy: -156.830381 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -551.151209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.151209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.151209 (E_RNA) where: Base-Base interactions energy: -388.775 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.046 local terms energy: -162.330324 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -548.803293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.803293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.803293 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.002 local terms energy: -152.249176 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -534.257008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.257008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.257008 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.122 local terms energy: -150.457181 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -528.308825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.308825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.308825 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.242 local terms energy: -140.865404 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -441.548950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.548950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.548950 (E_RNA) where: Base-Base interactions energy: -302.625 where: short stacking energy: -117.401 Base-Backbone interact. energy: -0.722 local terms energy: -138.201307 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -381.920767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.920767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.920767 (E_RNA) where: Base-Base interactions energy: -272.785 where: short stacking energy: -107.100 Base-Backbone interact. energy: -0.193 local terms energy: -108.942725 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -426.838084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.838084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.838084 (E_RNA) where: Base-Base interactions energy: -305.048 where: short stacking energy: -107.244 Base-Backbone interact. energy: -0.846 local terms energy: -120.944394 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -126.309710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.309710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.309710 (E_RNA) where: Base-Base interactions energy: -43.034 where: short stacking energy: -26.444 Base-Backbone interact. energy: -1.350 local terms energy: -82.942868 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -569.686254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.686254 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.001 local terms energy: -166.799541 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -27.498 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: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -560.294345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.294345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294345 (E_RNA) where: Base-Base interactions energy: -404.197 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.006 local terms energy: -156.091756 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -26.325 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -550.027247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.027247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027247 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.049 local terms energy: -154.718361 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -47.578 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -545.089248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.089248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.089248 (E_RNA) where: Base-Base interactions energy: -394.489 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.242 local terms energy: -150.357925 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -538.544529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.544529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.544529 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.003 local terms energy: -150.169940 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -539.835230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.835230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.835230 (E_RNA) where: Base-Base interactions energy: -382.719 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.240 local terms energy: -156.875996 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -436.070883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.070883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.070883 (E_RNA) where: Base-Base interactions energy: -314.802 where: short stacking energy: -122.455 Base-Backbone interact. energy: -0.506 local terms energy: -120.762024 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -28.775 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: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -441.312015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.312015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.312015 (E_RNA) where: Base-Base interactions energy: -315.113 where: short stacking energy: -126.436 Base-Backbone interact. energy: -0.107 local terms energy: -126.091566 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -37.209 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -372.759114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.759114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.759114 (E_RNA) where: Base-Base interactions energy: -256.993 where: short stacking energy: -105.735 Base-Backbone interact. energy: -1.022 local terms energy: -114.743656 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -24.730 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: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -165.280311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.280311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.280311 (E_RNA) where: Base-Base interactions energy: -76.120 where: short stacking energy: -50.151 Base-Backbone interact. energy: -0.404 local terms energy: -88.755744 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -565.534033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.534033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.534033 (E_RNA) where: Base-Base interactions energy: -413.756 where: short stacking energy: -157.890 Base-Backbone interact. energy: -0.239 local terms energy: -151.538660 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -563.426707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.426707 (E_RNA) where: Base-Base interactions energy: -398.534 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.001 local terms energy: -164.907968 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -557.095663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.095663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095663 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.186 local terms energy: -167.321580 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -542.185277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.185277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.185277 (E_RNA) where: Base-Base interactions energy: -387.919 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.592 local terms energy: -153.674473 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -23.583 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -534.367451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.367451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.367451 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.213 local terms energy: -148.864434 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -45.077 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -530.925254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.925254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.925254 (E_RNA) where: Base-Base interactions energy: -386.367 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.105 local terms energy: -144.453208 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -419.967498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.967498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.967498 (E_RNA) where: Base-Base interactions energy: -296.219 where: short stacking energy: -108.084 Base-Backbone interact. energy: -1.199 local terms energy: -122.549438 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -434.434673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.434673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.434673 (E_RNA) where: Base-Base interactions energy: -309.290 where: short stacking energy: -117.210 Base-Backbone interact. energy: -2.164 local terms energy: -122.981182 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -29.639 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: 392 Temperature: 1.300000 Total energy: -358.827199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.827199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.827199 (E_RNA) where: Base-Base interactions energy: -243.927 where: short stacking energy: -89.156 Base-Backbone interact. energy: -1.306 local terms energy: -113.593816 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -147.399816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.399816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.399816 (E_RNA) where: Base-Base interactions energy: -73.343 where: short stacking energy: -44.336 Base-Backbone interact. energy: -0.859 local terms energy: -73.197707 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: 5.286 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: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -564.749236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.749236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749236 (E_RNA) where: Base-Base interactions energy: -405.004 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.279 local terms energy: -159.466044 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -559.927040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.927040 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.004 local terms energy: -154.437356 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -554.971557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.971557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.971557 (E_RNA) where: Base-Base interactions energy: -407.153 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.281 local terms energy: -147.537339 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -22.544 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: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -552.878904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.878904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.878904 (E_RNA) where: Base-Base interactions energy: -398.129 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.003 local terms energy: -154.807280 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -26.070 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: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -540.517923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.517923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.517923 (E_RNA) where: Base-Base interactions energy: -389.771 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.000 local terms energy: -150.746396 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -539.793505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.793505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.793505 (E_RNA) where: Base-Base interactions energy: -385.805 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.000 local terms energy: -153.988163 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -444.389596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.389596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.389596 (E_RNA) where: Base-Base interactions energy: -334.774 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.561 local terms energy: -109.054703 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -30.549 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: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -448.955829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.955829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.955829 (E_RNA) where: Base-Base interactions energy: -319.073 where: short stacking energy: -119.489 Base-Backbone interact. energy: -0.395 local terms energy: -129.487119 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -20.012 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -349.989012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.989012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.989012 (E_RNA) where: Base-Base interactions energy: -251.006 where: short stacking energy: -96.219 Base-Backbone interact. energy: -1.205 local terms energy: -97.777656 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -23.610 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: 393 Temperature: 1.350000 Total energy: -130.667476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.667476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.667476 (E_RNA) where: Base-Base interactions energy: -37.132 where: short stacking energy: -35.096 Base-Backbone interact. energy: -2.391 local terms energy: -91.144285 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: 3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -575.894450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.894450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894450 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.177 local terms energy: -162.924628 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -557.355306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.355306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.355306 (E_RNA) where: Base-Base interactions energy: -395.018 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.002 local terms energy: -162.334852 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -551.559381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.559381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559381 (E_RNA) where: Base-Base interactions energy: -402.025 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.019 local terms energy: -149.997080 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.619 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: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -547.519682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.519682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.519682 (E_RNA) where: Base-Base interactions energy: -393.227 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.167 local terms energy: -154.125305 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -529.672491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.672491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.672491 (E_RNA) where: Base-Base interactions energy: -385.106 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.013 local terms energy: -144.553636 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -527.041182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.041182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.041182 (E_RNA) where: Base-Base interactions energy: -386.630 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.007 local terms energy: -140.404177 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -452.673636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.673636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.673636 (E_RNA) where: Base-Base interactions energy: -328.213 where: short stacking energy: -132.783 Base-Backbone interact. energy: -0.885 local terms energy: -123.574798 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -32.932 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: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -448.914134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.914134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.914134 (E_RNA) where: Base-Base interactions energy: -317.281 where: short stacking energy: -122.613 Base-Backbone interact. energy: 0.197 local terms energy: -131.829839 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -344.379141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.379141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.379141 (E_RNA) where: Base-Base interactions energy: -247.507 where: short stacking energy: -97.049 Base-Backbone interact. energy: -1.590 local terms energy: -95.281883 where: bonds (distance) C4'-P energy: -9.461 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -24.140 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: 394 Temperature: 1.350000 Total energy: -128.660435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.660435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.660435 (E_RNA) where: Base-Base interactions energy: -58.420 where: short stacking energy: -30.104 Base-Backbone interact. energy: -0.721 local terms energy: -69.518872 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -566.272567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.272567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.272567 (E_RNA) where: Base-Base interactions energy: -403.407 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.063 local terms energy: -162.802109 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -557.642545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.642545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.642545 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.280 local terms energy: -157.872538 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -559.244328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.244328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.244328 (E_RNA) where: Base-Base interactions energy: -403.162 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.001 local terms energy: -156.082088 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -538.565063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.565063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.565063 (E_RNA) where: Base-Base interactions energy: -388.053 where: short stacking energy: -145.988 Base-Backbone interact. energy: -0.123 local terms energy: -150.388542 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -541.454405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.454405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.454405 (E_RNA) where: Base-Base interactions energy: -385.669 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.014 local terms energy: -155.771685 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -516.321191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.321191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.321191 (E_RNA) where: Base-Base interactions energy: -369.444 where: short stacking energy: -139.511 Base-Backbone interact. energy: -0.047 local terms energy: -147.445329 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -467.660786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.660786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.660786 (E_RNA) where: Base-Base interactions energy: -350.500 where: short stacking energy: -135.986 Base-Backbone interact. energy: -0.509 local terms energy: -116.651734 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -428.619000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.619000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.619000 (E_RNA) where: Base-Base interactions energy: -309.106 where: short stacking energy: -117.173 Base-Backbone interact. energy: -0.526 local terms energy: -118.986947 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -31.457 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: 395 Temperature: 1.300000 Total energy: -354.426632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.426632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.426632 (E_RNA) where: Base-Base interactions energy: -243.771 where: short stacking energy: -93.554 Base-Backbone interact. energy: -0.179 local terms energy: -110.476752 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -123.813627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.813627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.813627 (E_RNA) where: Base-Base interactions energy: -41.504 where: short stacking energy: -27.083 Base-Backbone interact. energy: -1.217 local terms energy: -81.092323 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: 10.865 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: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -572.368640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.368640 (E_RNA) where: Base-Base interactions energy: -405.660 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.002 local terms energy: -166.706757 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -25.774 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: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -561.835889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.835889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.835889 (E_RNA) where: Base-Base interactions energy: -396.723 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.048 local terms energy: -165.064840 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -562.737482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.737482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.737482 (E_RNA) where: Base-Base interactions energy: -404.993 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.014 local terms energy: -157.729913 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -48.092 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: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -556.776101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.776101 (E_RNA) where: Base-Base interactions energy: -394.892 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.028 local terms energy: -162.165525 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -535.995641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.995641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.995641 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.006 local terms energy: -147.651019 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -532.933651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.933651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.933651 (E_RNA) where: Base-Base interactions energy: -383.681 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.047 local terms energy: -149.205350 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -429.881295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.881295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.881295 (E_RNA) where: Base-Base interactions energy: -306.961 where: short stacking energy: -115.922 Base-Backbone interact. energy: -0.404 local terms energy: -122.516459 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -444.980223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.980223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.980223 (E_RNA) where: Base-Base interactions energy: -324.101 where: short stacking energy: -109.974 Base-Backbone interact. energy: 0.607 local terms energy: -121.486896 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -289.440966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.440966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.440966 (E_RNA) where: Base-Base interactions energy: -187.908 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.240 local terms energy: -101.292814 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -16.683 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: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -134.167228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.167228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.167228 (E_RNA) where: Base-Base interactions energy: -54.407 where: short stacking energy: -41.117 Base-Backbone interact. energy: 1.538 local terms energy: -82.316661 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: 2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -571.496081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.496081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.496081 (E_RNA) where: Base-Base interactions energy: -401.068 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.122 local terms energy: -170.306442 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -561.282406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.282406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.282406 (E_RNA) where: Base-Base interactions energy: -400.175 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.638 local terms energy: -160.468756 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -554.356006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.356006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.356006 (E_RNA) where: Base-Base interactions energy: -389.003 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.242 local terms energy: -165.111593 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -26.663 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: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -549.416212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.416212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.416212 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.001 local terms energy: -155.021929 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -48.158 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: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -540.572081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.572081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.572081 (E_RNA) where: Base-Base interactions energy: -396.066 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.020 local terms energy: -144.486279 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -531.405484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.405484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.405484 (E_RNA) where: Base-Base interactions energy: -379.235 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.008 local terms energy: -152.163367 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -453.985691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.985691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.985691 (E_RNA) where: Base-Base interactions energy: -321.785 where: short stacking energy: -123.803 Base-Backbone interact. energy: -1.131 local terms energy: -132.149342 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -423.662225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.662225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.662225 (E_RNA) where: Base-Base interactions energy: -308.550 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.632 local terms energy: -114.481119 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -32.297 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: 397 Temperature: 1.300000 Total energy: -314.816748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.816748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.816748 (E_RNA) where: Base-Base interactions energy: -201.552 where: short stacking energy: -79.680 Base-Backbone interact. energy: -0.854 local terms energy: -112.411532 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -125.621047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.621047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.621047 (E_RNA) where: Base-Base interactions energy: -49.019 where: short stacking energy: -31.451 Base-Backbone interact. energy: -0.690 local terms energy: -75.911822 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: 6.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -568.902490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.902490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.902490 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.165 local terms energy: -163.100375 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -48.274 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -569.532449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.532449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.532449 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.000 local terms energy: -166.326694 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -52.470 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -551.776156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.776156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.776156 (E_RNA) where: Base-Base interactions energy: -395.099 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.127 local terms energy: -156.549654 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -554.290496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290496 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.002 local terms energy: -160.222500 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -517.679336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.679336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.679336 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.001 local terms energy: -143.776223 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -23.570 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: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -525.478184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.478184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.478184 (E_RNA) where: Base-Base interactions energy: -385.184 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.003 local terms energy: -140.859975 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -435.323266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.323266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.323266 (E_RNA) where: Base-Base interactions energy: -321.584 where: short stacking energy: -112.543 Base-Backbone interact. energy: -0.695 local terms energy: -113.044199 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -33.028 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: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -408.612262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.612262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.612262 (E_RNA) where: Base-Base interactions energy: -283.939 where: short stacking energy: -102.651 Base-Backbone interact. energy: -0.056 local terms energy: -124.617957 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -29.707 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: 398 Temperature: 1.300000 Total energy: -264.880912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.880912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.880912 (E_RNA) where: Base-Base interactions energy: -169.479 where: short stacking energy: -64.738 Base-Backbone interact. energy: 1.210 local terms energy: -96.954932 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -176.553947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.553947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.553947 (E_RNA) where: Base-Base interactions energy: -88.099 where: short stacking energy: -36.880 Base-Backbone interact. energy: -0.399 local terms energy: -88.055696 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: 3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -568.112454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.112454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.112454 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.001 local terms energy: -161.460872 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -560.151958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.151958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.151958 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.050 local terms energy: -160.748642 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -25.819 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: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -553.419490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.419490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.419490 (E_RNA) where: Base-Base interactions energy: -394.570 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.002 local terms energy: -158.847243 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -544.201337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.201337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.201337 (E_RNA) where: Base-Base interactions energy: -388.974 where: short stacking energy: -154.609 Base-Backbone interact. energy: -0.075 local terms energy: -155.152590 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -512.315061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.315061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.315061 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -147.219 Base-Backbone interact. energy: 1.546 local terms energy: -145.260961 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -522.657073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.657073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.657073 (E_RNA) where: Base-Base interactions energy: -380.550 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.007 local terms energy: -142.099357 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -426.953296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.953296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.953296 (E_RNA) where: Base-Base interactions energy: -312.732 where: short stacking energy: -115.865 Base-Backbone interact. energy: -0.148 local terms energy: -114.074043 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -24.807 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: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -380.968729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.968729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.968729 (E_RNA) where: Base-Base interactions energy: -268.219 where: short stacking energy: -110.982 Base-Backbone interact. energy: -0.479 local terms energy: -112.270727 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -238.778916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.778916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.778916 (E_RNA) where: Base-Base interactions energy: -148.658 where: short stacking energy: -68.869 Base-Backbone interact. energy: 1.487 local terms energy: -91.608567 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -10.454 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: 399 Temperature: 1.350000 Total energy: -132.920383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.920383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.920383 (E_RNA) where: Base-Base interactions energy: -47.446 where: short stacking energy: -42.585 Base-Backbone interact. energy: 1.192 local terms energy: -87.061621 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -10.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -559.814518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.814518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.814518 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.001 local terms energy: -158.837882 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -25.875 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: 400 Temperature: 0.950000 Total energy: -559.350584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.350584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.350584 (E_RNA) where: Base-Base interactions energy: -394.644 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.123 local terms energy: -164.583374 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -551.632400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.632400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.632400 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.000 local terms energy: -155.594280 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -548.326746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.326746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.326746 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.012 local terms energy: -154.162472 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -18.456 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: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -496.655695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.655695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.655695 (E_RNA) where: Base-Base interactions energy: -358.891 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.016 local terms energy: -137.748388 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -38.976 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -515.616377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.616377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.616377 (E_RNA) where: Base-Base interactions energy: -371.957 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.002 local terms energy: -143.659689 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -434.055125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.055125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.055125 (E_RNA) where: Base-Base interactions energy: -317.182 where: short stacking energy: -113.495 Base-Backbone interact. energy: -0.082 local terms energy: -116.791444 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -31.220 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: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -417.961240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.961240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.961240 (E_RNA) where: Base-Base interactions energy: -278.787 where: short stacking energy: -112.376 Base-Backbone interact. energy: -0.334 local terms energy: -139.165485 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -228.607247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.607247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.607247 (E_RNA) where: Base-Base interactions energy: -137.349 where: short stacking energy: -58.258 Base-Backbone interact. energy: -1.398 local terms energy: -91.119165 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -9.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -121.786477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.786477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.786477 (E_RNA) where: Base-Base interactions energy: -42.459 where: short stacking energy: -36.063 Base-Backbone interact. energy: 0.560 local terms energy: -81.318282 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: 4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -576.734328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.734328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.734328 (E_RNA) where: Base-Base interactions energy: -408.412 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.129 local terms energy: -168.193178 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -559.137788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.137788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.137788 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.002 local terms energy: -160.456930 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -558.915540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.915540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.915540 (E_RNA) where: Base-Base interactions energy: -400.109 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.001 local terms energy: -158.805436 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -557.614939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.614939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.614939 (E_RNA) where: Base-Base interactions energy: -393.284 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.166 local terms energy: -164.768233 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -494.757493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.757493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.757493 (E_RNA) where: Base-Base interactions energy: -360.625 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.166 local terms energy: -134.307859 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -15.065 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: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -475.596054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.596054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.596054 (E_RNA) where: Base-Base interactions energy: -339.788 where: short stacking energy: -127.840 Base-Backbone interact. energy: -0.143 local terms energy: -136.576877 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -516.384310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.384310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.384310 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.740 local terms energy: -138.405228 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -434.190231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.190231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.190231 (E_RNA) where: Base-Base interactions energy: -320.437 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.872 local terms energy: -112.881611 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -30.910 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -242.058364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.058364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.058364 (E_RNA) where: Base-Base interactions energy: -143.260 where: short stacking energy: -72.674 Base-Backbone interact. energy: -0.305 local terms energy: -98.493113 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -13.372 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: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -177.125489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.125489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.125489 (E_RNA) where: Base-Base interactions energy: -102.750 where: short stacking energy: -45.681 Base-Backbone interact. energy: -1.170 local terms energy: -73.205416 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -1.602 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: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -561.187676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.187676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.187676 (E_RNA) where: Base-Base interactions energy: -398.810 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.008 local terms energy: -162.369897 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -563.818043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.818043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.818043 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.004 local terms energy: -161.821059 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -27.742 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: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -568.726310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.726310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.726310 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.000 local terms energy: -164.147011 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -542.293419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.293419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.293419 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.001 local terms energy: -160.284297 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -21.368 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: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -470.977247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.977247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.977247 (E_RNA) where: Base-Base interactions energy: -335.415 where: short stacking energy: -127.413 Base-Backbone interact. energy: -1.402 local terms energy: -134.895349 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -491.333767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.333767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.333767 (E_RNA) where: Base-Base interactions energy: -353.772 where: short stacking energy: -136.698 Base-Backbone interact. energy: -0.004 local terms energy: -138.798137 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -521.340175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.340175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.340175 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.161 local terms energy: -141.608343 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -419.651645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.651645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.651645 (E_RNA) where: Base-Base interactions energy: -298.112 where: short stacking energy: -111.501 Base-Backbone interact. energy: 1.175 local terms energy: -122.715130 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -241.767830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.767830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.767830 (E_RNA) where: Base-Base interactions energy: -147.738 where: short stacking energy: -54.786 Base-Backbone interact. energy: 4.985 local terms energy: -99.014974 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -2.630 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: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -179.891314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.891314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.891314 (E_RNA) where: Base-Base interactions energy: -92.822 where: short stacking energy: -65.959 Base-Backbone interact. energy: -0.494 local terms energy: -86.574843 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -566.718037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.718037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.718037 (E_RNA) where: Base-Base interactions energy: -405.474 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.039 local terms energy: -162.558562 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -24.589 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: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -563.101254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.101254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.101254 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.001 local terms energy: -161.140340 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -554.175755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.175755 (E_RNA) where: Base-Base interactions energy: -393.439 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.004 local terms energy: -160.732829 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -557.162686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.162686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.162686 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.158 local terms energy: -162.375705 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -467.067042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.067042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.067042 (E_RNA) where: Base-Base interactions energy: -328.108 where: short stacking energy: -125.690 Base-Backbone interact. energy: -1.358 local terms energy: -138.278962 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -520.274699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.274699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.274699 (E_RNA) where: Base-Base interactions energy: -383.751 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.001 local terms energy: -137.634148 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -470.154847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.154847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.154847 (E_RNA) where: Base-Base interactions energy: -339.534 where: short stacking energy: -132.947 Base-Backbone interact. energy: -0.014 local terms energy: -132.100481 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -413.452783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.452783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.452783 (E_RNA) where: Base-Base interactions energy: -282.421 where: short stacking energy: -116.848 Base-Backbone interact. energy: 0.054 local terms energy: -131.085695 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -28.514 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: -250.169829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.169829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.169829 (E_RNA) where: Base-Base interactions energy: -168.406 where: short stacking energy: -67.562 Base-Backbone interact. energy: 0.261 local terms energy: -82.024540 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -136.378601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.378601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.378601 (E_RNA) where: Base-Base interactions energy: -61.322 where: short stacking energy: -45.045 Base-Backbone interact. energy: 0.008 local terms energy: -76.358415 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -571.027790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.027790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.027790 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.004 local terms energy: -168.654839 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.683 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: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -555.014850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014850 (E_RNA) where: Base-Base interactions energy: -389.326 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.409 local terms energy: -165.280344 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -550.822070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.822070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.822070 (E_RNA) where: Base-Base interactions energy: -382.549 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.000 local terms energy: -168.272994 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -545.166894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.166894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.166894 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.042 local terms energy: -149.317959 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -527.953605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.953605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.953605 (E_RNA) where: Base-Base interactions energy: -380.433 where: short stacking energy: -147.344 Base-Backbone interact. energy: -0.004 local terms energy: -147.935258 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -468.069556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.069556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.069556 (E_RNA) where: Base-Base interactions energy: -337.752 where: short stacking energy: -124.752 Base-Backbone interact. energy: 0.193 local terms energy: -130.511058 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -434.956030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.956030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.956030 (E_RNA) where: Base-Base interactions energy: -303.188 where: short stacking energy: -120.015 Base-Backbone interact. energy: 0.558 local terms energy: -133.043559 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -425.116936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.116936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.116936 (E_RNA) where: Base-Base interactions energy: -294.688 where: short stacking energy: -117.228 Base-Backbone interact. energy: -1.740 local terms energy: -128.688695 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -30.557 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: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -269.228281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.228281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.228281 (E_RNA) where: Base-Base interactions energy: -171.589 where: short stacking energy: -82.518 Base-Backbone interact. energy: -0.733 local terms energy: -96.940709 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -117.832375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.832375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.832375 (E_RNA) where: Base-Base interactions energy: -54.363 where: short stacking energy: -49.551 Base-Backbone interact. energy: 4.187 local terms energy: -68.963901 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -9.741 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: 5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -571.541954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.541954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.541954 (E_RNA) where: Base-Base interactions energy: -404.011 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.002 local terms energy: -167.528959 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -51.120 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -550.667922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.667922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.667922 (E_RNA) where: Base-Base interactions energy: -394.306 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.492 local terms energy: -155.870608 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -553.046515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.046515 (E_RNA) where: Base-Base interactions energy: -385.436 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.005 local terms energy: -167.605449 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.889 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: 405 Temperature: 1.050000 Total energy: -533.931517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.931517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.931517 (E_RNA) where: Base-Base interactions energy: -380.951 where: short stacking energy: -147.795 Base-Backbone interact. energy: -0.173 local terms energy: -152.807896 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -531.061122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.061122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.061122 (E_RNA) where: Base-Base interactions energy: -380.171 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.290 local terms energy: -150.599619 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -421.978047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.978047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.978047 (E_RNA) where: Base-Base interactions energy: -293.829 where: short stacking energy: -116.010 Base-Backbone interact. energy: 1.286 local terms energy: -130.853938 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -427.149708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.149708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.149708 (E_RNA) where: Base-Base interactions energy: -306.483 where: short stacking energy: -124.032 Base-Backbone interact. energy: -0.233 local terms energy: -121.741955 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -432.447699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.447699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.447699 (E_RNA) where: Base-Base interactions energy: -312.299 where: short stacking energy: -115.498 Base-Backbone interact. energy: -0.178 local terms energy: -119.970231 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -281.910880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.910880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.910880 (E_RNA) where: Base-Base interactions energy: -171.714 where: short stacking energy: -83.359 Base-Backbone interact. energy: 0.693 local terms energy: -110.890241 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -121.026747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.026747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.026747 (E_RNA) where: Base-Base interactions energy: -41.494 where: short stacking energy: -22.722 Base-Backbone interact. energy: -0.502 local terms energy: -79.030728 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: 6.135 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: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -570.065175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.065175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.065175 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.002 local terms energy: -163.375884 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -556.556350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.556350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.556350 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.330 local terms energy: -156.168735 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -557.962033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.962033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.962033 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.007 local terms energy: -160.302756 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -542.710620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.710620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.710620 (E_RNA) where: Base-Base interactions energy: -394.397 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.019 local terms energy: -148.295070 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -536.624688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.624688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.624688 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.001 local terms energy: -158.759476 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -449.964775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.964775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.964775 (E_RNA) where: Base-Base interactions energy: -320.062 where: short stacking energy: -124.891 Base-Backbone interact. energy: -1.016 local terms energy: -128.929336 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -17.309 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: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -444.627948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.627948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.627948 (E_RNA) where: Base-Base interactions energy: -314.315 where: short stacking energy: -116.269 Base-Backbone interact. energy: 2.049 local terms energy: -132.362059 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -420.389387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.389387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.389387 (E_RNA) where: Base-Base interactions energy: -302.340 where: short stacking energy: -124.994 Base-Backbone interact. energy: 0.246 local terms energy: -119.131672 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -269.352444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.352444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.352444 (E_RNA) where: Base-Base interactions energy: -164.038 where: short stacking energy: -63.257 Base-Backbone interact. energy: -0.197 local terms energy: -105.117385 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -127.735334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.735334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.735334 (E_RNA) where: Base-Base interactions energy: -57.271 where: short stacking energy: -39.952 Base-Backbone interact. energy: -0.389 local terms energy: -70.075002 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: 4.996 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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -562.309214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.309214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309214 (E_RNA) where: Base-Base interactions energy: -398.480 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.709 local terms energy: -163.434963 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -556.099451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.099451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.099451 (E_RNA) where: Base-Base interactions energy: -401.774 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.043 local terms energy: -154.283031 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -555.890941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.890941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.890941 (E_RNA) where: Base-Base interactions energy: -393.973 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.004 local terms energy: -161.914484 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -547.094113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.094113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.094113 (E_RNA) where: Base-Base interactions energy: -386.781 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.001 local terms energy: -160.311836 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -46.391 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: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -531.285263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.285263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.285263 (E_RNA) where: Base-Base interactions energy: -375.555 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.001 local terms energy: -155.729516 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -460.005794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.005794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.005794 (E_RNA) where: Base-Base interactions energy: -331.861 where: short stacking energy: -133.204 Base-Backbone interact. energy: -0.384 local terms energy: -129.021538 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -445.964202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.964202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.964202 (E_RNA) where: Base-Base interactions energy: -316.143 where: short stacking energy: -123.399 Base-Backbone interact. energy: -0.722 local terms energy: -129.098959 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -30.964 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -428.702436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.702436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.702436 (E_RNA) where: Base-Base interactions energy: -311.571 where: short stacking energy: -118.872 Base-Backbone interact. energy: 1.823 local terms energy: -118.953532 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -25.271 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: 407 Temperature: 1.300000 Total energy: -274.727387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.727387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.727387 (E_RNA) where: Base-Base interactions energy: -181.387 where: short stacking energy: -74.669 Base-Backbone interact. energy: 1.060 local terms energy: -94.400995 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -125.775490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.775490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.775490 (E_RNA) where: Base-Base interactions energy: -46.717 where: short stacking energy: -39.838 Base-Backbone interact. energy: -0.132 local terms energy: -78.926288 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: 7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -567.222020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.222020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.222020 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.218 local terms energy: -158.106886 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -556.429747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.429747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.429747 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.006 local terms energy: -161.403520 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -561.840189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.840189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.840189 (E_RNA) where: Base-Base interactions energy: -393.282 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.004 local terms energy: -168.554135 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -47.512 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: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -550.465742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.465742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.465742 (E_RNA) where: Base-Base interactions energy: -394.367 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.006 local terms energy: -156.092118 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -21.734 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: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -538.645643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.645643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.645643 (E_RNA) where: Base-Base interactions energy: -385.502 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.004 local terms energy: -153.139532 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -483.863327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.863327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.863327 (E_RNA) where: Base-Base interactions energy: -343.631 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.218 local terms energy: -140.013749 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -437.955411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.955411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.955411 (E_RNA) where: Base-Base interactions energy: -316.165 where: short stacking energy: -123.796 Base-Backbone interact. energy: 0.473 local terms energy: -122.263543 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -413.589177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.589177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.589177 (E_RNA) where: Base-Base interactions energy: -307.014 where: short stacking energy: -112.750 Base-Backbone interact. energy: -0.406 local terms energy: -106.169878 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -275.488556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.488556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.488556 (E_RNA) where: Base-Base interactions energy: -169.262 where: short stacking energy: -71.023 Base-Backbone interact. energy: -0.140 local terms energy: -106.087170 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -130.349168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.349168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.349168 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -40.671 Base-Backbone interact. energy: -0.663 local terms energy: -85.043394 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -572.140028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.140028 (E_RNA) where: Base-Base interactions energy: -409.089 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.006 local terms energy: -164.139190 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -556.847427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.847427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.847427 (E_RNA) where: Base-Base interactions energy: -389.088 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.000 local terms energy: -167.759099 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -25.307 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: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -558.996106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.996106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.996106 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.008 local terms energy: -159.296663 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -552.041481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.041481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.041481 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.069 local terms energy: -157.204411 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -46.871 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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -535.673851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.673851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.673851 (E_RNA) where: Base-Base interactions energy: -386.175 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.075 local terms energy: -149.423984 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -512.167847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.167847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.167847 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.412 local terms energy: -138.144289 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -412.585367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.585367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.585367 (E_RNA) where: Base-Base interactions energy: -291.139 where: short stacking energy: -114.233 Base-Backbone interact. energy: -0.076 local terms energy: -121.370444 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -25.476 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: 409 Temperature: 1.250000 Total energy: -429.370536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.370536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.370536 (E_RNA) where: Base-Base interactions energy: -312.879 where: short stacking energy: -116.428 Base-Backbone interact. energy: -0.703 local terms energy: -115.788785 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -339.169387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.169387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.169387 (E_RNA) where: Base-Base interactions energy: -212.459 where: short stacking energy: -95.387 Base-Backbone interact. energy: 0.754 local terms energy: -127.463751 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -124.250369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.250369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.250369 (E_RNA) where: Base-Base interactions energy: -41.130 where: short stacking energy: -39.183 Base-Backbone interact. energy: 2.473 local terms energy: -85.948608 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -566.326749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.326749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.326749 (E_RNA) where: Base-Base interactions energy: -402.931 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.003 local terms energy: -163.392405 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -568.697801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.697801 (E_RNA) where: Base-Base interactions energy: -406.331 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.006 local terms energy: -162.360754 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -549.455288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.455288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.455288 (E_RNA) where: Base-Base interactions energy: -389.809 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.004 local terms energy: -159.642326 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -541.230350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.230350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.230350 (E_RNA) where: Base-Base interactions energy: -390.503 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.019 local terms energy: -150.708779 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -523.591300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.591300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.591300 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -148.946 Base-Backbone interact. energy: -0.012 local terms energy: -146.773841 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -542.513170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.513170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.513170 (E_RNA) where: Base-Base interactions energy: -395.268 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.321 local terms energy: -150.517127 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -418.376492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.376492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.376492 (E_RNA) where: Base-Base interactions energy: -297.444 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.385 local terms energy: -120.548464 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -15.891 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: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -412.817523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.817523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.817523 (E_RNA) where: Base-Base interactions energy: -300.506 where: short stacking energy: -109.040 Base-Backbone interact. energy: 3.083 local terms energy: -115.898040 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -8.757 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: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -327.607790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.607790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.607790 (E_RNA) where: Base-Base interactions energy: -212.096 where: short stacking energy: -90.717 Base-Backbone interact. energy: 1.471 local terms energy: -117.493052 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -177.719961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.719961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.719961 (E_RNA) where: Base-Base interactions energy: -100.362 where: short stacking energy: -64.305 Base-Backbone interact. energy: -0.213 local terms energy: -78.289536 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -556.127899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.127899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.127899 (E_RNA) where: Base-Base interactions energy: -395.551 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.048 local terms energy: -160.528685 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -45.919 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: 411 Temperature: 0.950000 Total energy: -560.374814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.374814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.374814 (E_RNA) where: Base-Base interactions energy: -396.262 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.002 local terms energy: -164.110735 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -545.292350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.292350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.292350 (E_RNA) where: Base-Base interactions energy: -387.533 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.005 local terms energy: -157.753631 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -536.201863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.201863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.201863 (E_RNA) where: Base-Base interactions energy: -396.324 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.001 local terms energy: -139.876472 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -538.845361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.845361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.845361 (E_RNA) where: Base-Base interactions energy: -380.423 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.004 local terms energy: -158.418128 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -525.482495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.482495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.482495 (E_RNA) where: Base-Base interactions energy: -374.313 where: short stacking energy: -142.832 Base-Backbone interact. energy: -0.003 local terms energy: -152.340246 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -422.682581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.682581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.682581 (E_RNA) where: Base-Base interactions energy: -300.213 where: short stacking energy: -103.188 Base-Backbone interact. energy: 0.814 local terms energy: -123.283553 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -397.697996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.697996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.697996 (E_RNA) where: Base-Base interactions energy: -273.022 where: short stacking energy: -103.709 Base-Backbone interact. energy: -0.850 local terms energy: -123.825487 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -27.320 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: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -298.901473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.901473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.901473 (E_RNA) where: Base-Base interactions energy: -195.015 where: short stacking energy: -83.761 Base-Backbone interact. energy: -0.738 local terms energy: -105.154495 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -140.187589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.187589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.187589 (E_RNA) where: Base-Base interactions energy: -68.053 where: short stacking energy: -37.081 Base-Backbone interact. energy: -0.081 local terms energy: -72.054080 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: 7.257 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -560.131191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.131191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.131191 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.001 local terms energy: -161.290325 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -550.272981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.272981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.272981 (E_RNA) where: Base-Base interactions energy: -393.592 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.282 local terms energy: -156.399509 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -545.298485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.298485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.298485 (E_RNA) where: Base-Base interactions energy: -396.142 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.003 local terms energy: -150.479114 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -541.729428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.729428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.729428 (E_RNA) where: Base-Base interactions energy: -380.911 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.002 local terms energy: -160.816270 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -45.597 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: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -541.246870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.246870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.246870 (E_RNA) where: Base-Base interactions energy: -392.791 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.217 local terms energy: -148.239535 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -529.211870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.211870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.211870 (E_RNA) where: Base-Base interactions energy: -384.190 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.053 local terms energy: -144.968787 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.340 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: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -392.022643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.022643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.022643 (E_RNA) where: Base-Base interactions energy: -274.371 where: short stacking energy: -106.271 Base-Backbone interact. energy: -1.826 local terms energy: -115.824824 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -390.866640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.866640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.866640 (E_RNA) where: Base-Base interactions energy: -268.094 where: short stacking energy: -102.647 Base-Backbone interact. energy: 1.203 local terms energy: -123.976179 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -21.905 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: 412 Temperature: 1.300000 Total energy: -262.760841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.760841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.760841 (E_RNA) where: Base-Base interactions energy: -166.672 where: short stacking energy: -80.300 Base-Backbone interact. energy: -0.519 local terms energy: -95.569906 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -122.942955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.942955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.942955 (E_RNA) where: Base-Base interactions energy: -45.005 where: short stacking energy: -36.299 Base-Backbone interact. energy: -0.764 local terms energy: -77.173230 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: 7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -552.566141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.566141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.566141 (E_RNA) where: Base-Base interactions energy: -393.791 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.157 local terms energy: -158.618157 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -560.860699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.860699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.860699 (E_RNA) where: Base-Base interactions energy: -396.769 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.001 local terms energy: -165.410617 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.277 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: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -540.725563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.725563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.725563 (E_RNA) where: Base-Base interactions energy: -395.085 where: short stacking energy: -149.144 Base-Backbone interact. energy: 0.509 local terms energy: -146.149705 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -42.585 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: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -537.018098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.018098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.018098 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.004 local terms energy: -147.852377 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -537.147600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.147600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.147600 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -151.523 Base-Backbone interact. energy: -0.001 local terms energy: -152.040624 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -519.753239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.753239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.753239 (E_RNA) where: Base-Base interactions energy: -377.657 where: short stacking energy: -143.744 Base-Backbone interact. energy: -0.013 local terms energy: -142.082907 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -395.701041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.701041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.701041 (E_RNA) where: Base-Base interactions energy: -279.602 where: short stacking energy: -100.795 Base-Backbone interact. energy: -0.276 local terms energy: -115.822974 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -389.476390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.476390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.476390 (E_RNA) where: Base-Base interactions energy: -265.351 where: short stacking energy: -97.209 Base-Backbone interact. energy: 0.665 local terms energy: -124.813151 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -297.861778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.861778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.861778 (E_RNA) where: Base-Base interactions energy: -184.536 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.733 local terms energy: -112.592534 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -147.110212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.110212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.110212 (E_RNA) where: Base-Base interactions energy: -66.382 where: short stacking energy: -42.091 Base-Backbone interact. energy: 2.006 local terms energy: -82.734197 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: 1.609 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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -559.579361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.579361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.579361 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.005 local terms energy: -161.822822 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -547.274628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.274628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.274628 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -148.702 Base-Backbone interact. energy: -0.006 local terms energy: -155.744649 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -552.753292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.753292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.753292 (E_RNA) where: Base-Base interactions energy: -395.411 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.258 local terms energy: -157.083552 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -536.717206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.717206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.717206 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.622 local terms energy: -144.779655 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -533.623778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.623778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.623778 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -155.540 Base-Backbone interact. energy: 0.644 local terms energy: -141.741167 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -533.528969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.528969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.528969 (E_RNA) where: Base-Base interactions energy: -388.595 where: short stacking energy: -144.298 Base-Backbone interact. energy: -0.002 local terms energy: -146.594513 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -407.580516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.580516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.580516 (E_RNA) where: Base-Base interactions energy: -285.959 where: short stacking energy: -109.680 Base-Backbone interact. energy: -0.456 local terms energy: -121.165488 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -16.790 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: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -424.206934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.206934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.206934 (E_RNA) where: Base-Base interactions energy: -301.604 where: short stacking energy: -118.419 Base-Backbone interact. energy: -0.380 local terms energy: -122.223483 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -32.241 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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -329.920589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.920589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.920589 (E_RNA) where: Base-Base interactions energy: -212.429 where: short stacking energy: -96.199 Base-Backbone interact. energy: -0.268 local terms energy: -117.223531 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -123.569151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.569151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.569151 (E_RNA) where: Base-Base interactions energy: -43.967 where: short stacking energy: -37.995 Base-Backbone interact. energy: 1.533 local terms energy: -81.632236 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: 3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -571.990046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.990046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.990046 (E_RNA) where: Base-Base interactions energy: -403.458 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.647 local terms energy: -168.467366 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -548.193625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.193625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.193625 (E_RNA) where: Base-Base interactions energy: -397.068 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.001 local terms energy: -151.125222 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -45.470 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -545.148371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.148371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.148371 (E_RNA) where: Base-Base interactions energy: -389.748 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.018 local terms energy: -156.153976 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -552.893817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.893817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.893817 (E_RNA) where: Base-Base interactions energy: -397.660 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.454 local terms energy: -154.780029 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -26.018 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: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -517.411821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.411821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.411821 (E_RNA) where: Base-Base interactions energy: -380.378 where: short stacking energy: -145.365 Base-Backbone interact. energy: 3.969 local terms energy: -141.002876 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -524.829452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.829452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.829452 (E_RNA) where: Base-Base interactions energy: -378.116 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.105 local terms energy: -146.608134 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -43.156 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -431.634895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.634895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.634895 (E_RNA) where: Base-Base interactions energy: -307.351 where: short stacking energy: -125.847 Base-Backbone interact. energy: -1.084 local terms energy: -123.813713 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -383.525268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.525268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.525268 (E_RNA) where: Base-Base interactions energy: -274.729 where: short stacking energy: -107.330 Base-Backbone interact. energy: -0.912 local terms energy: -107.883996 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -27.089 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: 415 Temperature: 1.300000 Total energy: -324.938636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.938636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.938636 (E_RNA) where: Base-Base interactions energy: -211.796 where: short stacking energy: -85.744 Base-Backbone interact. energy: -0.704 local terms energy: -112.437847 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -125.318128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.318128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.318128 (E_RNA) where: Base-Base interactions energy: -36.063 where: short stacking energy: -29.448 Base-Backbone interact. energy: -0.582 local terms energy: -89.535117 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: 6.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -563.790990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790990 (E_RNA) where: Base-Base interactions energy: -406.699 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.016 local terms energy: -157.075712 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -558.604150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.604150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604150 (E_RNA) where: Base-Base interactions energy: -396.717 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.314 local terms energy: -161.572546 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -560.099047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.099047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.099047 (E_RNA) where: Base-Base interactions energy: -396.151 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.008 local terms energy: -163.940282 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -549.745656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.745656 (E_RNA) where: Base-Base interactions energy: -401.380 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.011 local terms energy: -148.566963 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -540.739759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.739759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.739759 (E_RNA) where: Base-Base interactions energy: -389.209 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.010 local terms energy: -151.858103 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -518.187988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.187988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.187988 (E_RNA) where: Base-Base interactions energy: -379.666 where: short stacking energy: -148.864 Base-Backbone interact. energy: -0.063 local terms energy: -138.459135 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.332 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -425.402663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.402663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.402663 (E_RNA) where: Base-Base interactions energy: -312.899 where: short stacking energy: -121.820 Base-Backbone interact. energy: 1.127 local terms energy: -114.101032 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -338.908426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.908426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.908426 (E_RNA) where: Base-Base interactions energy: -227.111 where: short stacking energy: -82.662 Base-Backbone interact. energy: 1.060 local terms energy: -112.857381 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -308.226138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.226138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.226138 (E_RNA) where: Base-Base interactions energy: -188.772 where: short stacking energy: -82.286 Base-Backbone interact. energy: -1.588 local terms energy: -117.865492 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -120.143758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.143758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.143758 (E_RNA) where: Base-Base interactions energy: -50.650 where: short stacking energy: -33.848 Base-Backbone interact. energy: -0.462 local terms energy: -69.032114 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: 5.815 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: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -564.350595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.350595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350595 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.006 local terms energy: -157.183024 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.594 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: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -569.822930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.822930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822930 (E_RNA) where: Base-Base interactions energy: -401.699 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.491 local terms energy: -168.093432 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -553.843121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843121 (E_RNA) where: Base-Base interactions energy: -403.660 where: short stacking energy: -162.729 Base-Backbone interact. energy: 0.680 local terms energy: -150.862749 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.080 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: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -541.606214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.606214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.606214 (E_RNA) where: Base-Base interactions energy: -398.859 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.004 local terms energy: -142.743061 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -527.103398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.103398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.103398 (E_RNA) where: Base-Base interactions energy: -387.494 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.023 local terms energy: -139.586614 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -22.680 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -515.905065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.905065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.905065 (E_RNA) where: Base-Base interactions energy: -369.591 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.369 local terms energy: -145.945247 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -427.380506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.380506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.380506 (E_RNA) where: Base-Base interactions energy: -312.791 where: short stacking energy: -115.266 Base-Backbone interact. energy: -1.543 local terms energy: -113.700392 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -330.365755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.365755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.365755 (E_RNA) where: Base-Base interactions energy: -225.541 where: short stacking energy: -102.199 Base-Backbone interact. energy: -0.663 local terms energy: -104.161889 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -301.548780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.548780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.548780 (E_RNA) where: Base-Base interactions energy: -200.477 where: short stacking energy: -80.960 Base-Backbone interact. energy: 0.620 local terms energy: -101.692235 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -127.281050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.281050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.281050 (E_RNA) where: Base-Base interactions energy: -56.294 where: short stacking energy: -40.668 Base-Backbone interact. energy: 0.044 local terms energy: -71.031021 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: 2.862 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: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -566.944862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.944862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.944862 (E_RNA) where: Base-Base interactions energy: -406.116 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.179 local terms energy: -160.649847 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -566.641186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.641186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.641186 (E_RNA) where: Base-Base interactions energy: -398.697 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.128 local terms energy: -167.816864 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -52.086 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: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -558.296023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.296023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.296023 (E_RNA) where: Base-Base interactions energy: -396.464 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.004 local terms energy: -161.827715 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -544.633966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.633966 (E_RNA) where: Base-Base interactions energy: -392.995 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.389 local terms energy: -151.249963 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -536.913924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.913924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.913924 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -154.024 Base-Backbone interact. energy: 1.595 local terms energy: -145.167386 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.017 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: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -531.033615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.033615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.033615 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -152.266 Base-Backbone interact. energy: 0.277 local terms energy: -148.150983 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -422.597088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.597088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.597088 (E_RNA) where: Base-Base interactions energy: -302.444 where: short stacking energy: -119.234 Base-Backbone interact. energy: -0.524 local terms energy: -119.629419 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -313.020086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.020086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.020086 (E_RNA) where: Base-Base interactions energy: -208.767 where: short stacking energy: -93.450 Base-Backbone interact. energy: -0.148 local terms energy: -104.105135 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -283.496740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.496740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.496740 (E_RNA) where: Base-Base interactions energy: -177.356 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.825 local terms energy: -105.315396 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -14.749 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -127.411148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.411148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.411148 (E_RNA) where: Base-Base interactions energy: -53.952 where: short stacking energy: -35.248 Base-Backbone interact. energy: -0.224 local terms energy: -73.427415 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: 0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -556.621467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621467 (E_RNA) where: Base-Base interactions energy: -395.137 where: short stacking energy: -157.811 Base-Backbone interact. energy: 0.234 local terms energy: -161.717633 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -558.235090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.235090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.235090 (E_RNA) where: Base-Base interactions energy: -394.986 where: short stacking energy: -158.380 Base-Backbone interact. energy: 0.100 local terms energy: -163.348354 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -549.201934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.201934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.201934 (E_RNA) where: Base-Base interactions energy: -397.506 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.009 local terms energy: -151.698550 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -541.621197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.621197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621197 (E_RNA) where: Base-Base interactions energy: -385.801 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.034 local terms energy: -155.786786 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -548.646960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.646960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.646960 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.003 local terms energy: -158.310639 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -517.194979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.194979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.194979 (E_RNA) where: Base-Base interactions energy: -380.707 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.200 local terms energy: -136.288229 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -44.076 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -428.794081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.794081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.794081 (E_RNA) where: Base-Base interactions energy: -306.420 where: short stacking energy: -116.962 Base-Backbone interact. energy: -0.508 local terms energy: -121.866360 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -33.598 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: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -300.442120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.442120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.442120 (E_RNA) where: Base-Base interactions energy: -196.645 where: short stacking energy: -89.726 Base-Backbone interact. energy: -0.612 local terms energy: -103.184602 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -286.444944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.444944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.444944 (E_RNA) where: Base-Base interactions energy: -182.988 where: short stacking energy: -78.412 Base-Backbone interact. energy: -0.575 local terms energy: -102.881375 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -128.655777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.655777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.655777 (E_RNA) where: Base-Base interactions energy: -45.020 where: short stacking energy: -41.572 Base-Backbone interact. energy: -0.152 local terms energy: -83.483846 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -9.891 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -576.039803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.039803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.039803 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.001 local terms energy: -169.911801 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -52.585 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: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -558.449612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.449612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.449612 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.005 local terms energy: -159.488077 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -24.930 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: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -543.173887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.173887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.173887 (E_RNA) where: Base-Base interactions energy: -390.028 where: short stacking energy: -157.159 Base-Backbone interact. energy: 0.079 local terms energy: -153.224916 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -545.613114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.613114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.613114 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -156.911 Base-Backbone interact. energy: 0.412 local terms energy: -157.754020 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -529.663462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.663462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.663462 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.189 local terms energy: -154.856497 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -521.779972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.779972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.779972 (E_RNA) where: Base-Base interactions energy: -387.679 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.002 local terms energy: -134.098666 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -417.901334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.901334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.901334 (E_RNA) where: Base-Base interactions energy: -290.945 where: short stacking energy: -111.561 Base-Backbone interact. energy: -2.274 local terms energy: -125.974549 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -301.499677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.499677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.499677 (E_RNA) where: Base-Base interactions energy: -205.342 where: short stacking energy: -84.295 Base-Backbone interact. energy: 2.456 local terms energy: -98.613579 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -290.752674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.752674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.752674 (E_RNA) where: Base-Base interactions energy: -187.029 where: short stacking energy: -74.603 Base-Backbone interact. energy: -0.899 local terms energy: -102.824548 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -13.797 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: 420 Temperature: 1.350000 Total energy: -114.643827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.643827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.643827 (E_RNA) where: Base-Base interactions energy: -35.175 where: short stacking energy: -17.270 Base-Backbone interact. energy: -1.005 local terms energy: -78.464174 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: 12.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -567.839138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.839138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839138 (E_RNA) where: Base-Base interactions energy: -406.272 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.041 local terms energy: -161.525821 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -46.503 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: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -571.547700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.547700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.547700 (E_RNA) where: Base-Base interactions energy: -406.677 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.000 local terms energy: -166.785600 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -549.129398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.129398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.129398 (E_RNA) where: Base-Base interactions energy: -389.220 where: short stacking energy: -151.219 Base-Backbone interact. energy: -0.001 local terms energy: -159.907936 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -28.918 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: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -538.103116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.103116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.103116 (E_RNA) where: Base-Base interactions energy: -390.556 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.043 local terms energy: -148.748596 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -20.967 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: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -515.214196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.214196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.214196 (E_RNA) where: Base-Base interactions energy: -378.064 where: short stacking energy: -148.164 Base-Backbone interact. energy: -0.024 local terms energy: -137.880497 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -515.481756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.481756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.481756 (E_RNA) where: Base-Base interactions energy: -379.646 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.609 local terms energy: -135.226123 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -442.739599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.739599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.739599 (E_RNA) where: Base-Base interactions energy: -319.113 where: short stacking energy: -119.769 Base-Backbone interact. energy: -0.360 local terms energy: -125.197464 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -316.721751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.721751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.721751 (E_RNA) where: Base-Base interactions energy: -191.871 where: short stacking energy: -75.344 Base-Backbone interact. energy: -0.224 local terms energy: -124.626797 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -256.991670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.991670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.991670 (E_RNA) where: Base-Base interactions energy: -158.574 where: short stacking energy: -69.499 Base-Backbone interact. energy: 2.210 local terms energy: -101.652914 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -125.745086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.745086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.745086 (E_RNA) where: Base-Base interactions energy: -38.496 where: short stacking energy: -35.313 Base-Backbone interact. energy: -0.786 local terms energy: -86.463501 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -16.040 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: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -563.454797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.454797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.454797 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.157 local terms energy: -162.498634 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -569.100694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.100694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.100694 (E_RNA) where: Base-Base interactions energy: -396.266 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.005 local terms energy: -172.830256 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -555.898088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.898088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898088 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.002 local terms energy: -161.681300 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -541.314425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.314425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.314425 (E_RNA) where: Base-Base interactions energy: -388.875 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.004 local terms energy: -152.434963 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -528.501708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.501708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.501708 (E_RNA) where: Base-Base interactions energy: -380.014 where: short stacking energy: -146.898 Base-Backbone interact. energy: -0.059 local terms energy: -148.428573 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -519.077633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.077633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.077633 (E_RNA) where: Base-Base interactions energy: -380.094 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.222 local terms energy: -139.276829 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -432.369620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.369620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.369620 (E_RNA) where: Base-Base interactions energy: -307.590 where: short stacking energy: -119.159 Base-Backbone interact. energy: 2.045 local terms energy: -126.823918 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -30.399 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: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -324.024783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.024783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.024783 (E_RNA) where: Base-Base interactions energy: -212.833 where: short stacking energy: -87.675 Base-Backbone interact. energy: 0.139 local terms energy: -111.330931 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -22.974 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: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -230.403223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.403223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.403223 (E_RNA) where: Base-Base interactions energy: -123.596 where: short stacking energy: -56.148 Base-Backbone interact. energy: -0.816 local terms energy: -105.991312 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -11.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -139.774495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.774495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.774495 (E_RNA) where: Base-Base interactions energy: -55.706 where: short stacking energy: -53.883 Base-Backbone interact. energy: -0.217 local terms energy: -84.535253 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -563.413973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.413973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.413973 (E_RNA) where: Base-Base interactions energy: -403.200 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.001 local terms energy: -160.212476 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -567.039663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.039663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.039663 (E_RNA) where: Base-Base interactions energy: -401.418 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.055 local terms energy: -165.856004 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -543.821566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.821566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.821566 (E_RNA) where: Base-Base interactions energy: -388.649 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.016 local terms energy: -157.169685 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -560.294474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.294474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294474 (E_RNA) where: Base-Base interactions energy: -401.260 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.156 local terms energy: -158.878683 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -48.660 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: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -532.467114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.467114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.467114 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.004 local terms energy: -146.020138 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -16.806 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: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -528.682044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.682044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.682044 (E_RNA) where: Base-Base interactions energy: -385.656 where: short stacking energy: -147.061 Base-Backbone interact. energy: -0.292 local terms energy: -143.064060 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -24.368 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: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -427.109868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.109868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.109868 (E_RNA) where: Base-Base interactions energy: -292.267 where: short stacking energy: -112.307 Base-Backbone interact. energy: -0.720 local terms energy: -134.122817 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -29.395 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -341.650444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.650444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.650444 (E_RNA) where: Base-Base interactions energy: -232.031 where: short stacking energy: -106.740 Base-Backbone interact. energy: 0.717 local terms energy: -110.336687 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -27.662 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: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -249.224827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.224827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.224827 (E_RNA) where: Base-Base interactions energy: -148.092 where: short stacking energy: -61.297 Base-Backbone interact. energy: -0.692 local terms energy: -100.440233 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -6.811 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -131.943067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.943067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.943067 (E_RNA) where: Base-Base interactions energy: -59.343 where: short stacking energy: -33.955 Base-Backbone interact. energy: 0.372 local terms energy: -72.971601 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: 5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -565.349322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.349322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.349322 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.003 local terms energy: -164.012292 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -563.149382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.149382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.149382 (E_RNA) where: Base-Base interactions energy: -403.333 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.170 local terms energy: -159.645638 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -50.810 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: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -545.520099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.520099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520099 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.012 local terms energy: -144.259146 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -532.235124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.235124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.235124 (E_RNA) where: Base-Base interactions energy: -391.635 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.616 local terms energy: -139.984682 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -542.575337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.575337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.575337 (E_RNA) where: Base-Base interactions energy: -394.188 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.003 local terms energy: -148.384645 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -524.518303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.518303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.518303 (E_RNA) where: Base-Base interactions energy: -374.415 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.067 local terms energy: -150.036755 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -47.327 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -422.536079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.536079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.536079 (E_RNA) where: Base-Base interactions energy: -292.469 where: short stacking energy: -114.264 Base-Backbone interact. energy: -1.381 local terms energy: -129.797703 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -317.815562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.815562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.815562 (E_RNA) where: Base-Base interactions energy: -207.425 where: short stacking energy: -92.625 Base-Backbone interact. energy: -0.149 local terms energy: -110.242294 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -21.854 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -242.842702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.842702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.842702 (E_RNA) where: Base-Base interactions energy: -149.277 where: short stacking energy: -63.046 Base-Backbone interact. energy: 0.234 local terms energy: -93.799778 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -122.324652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.324652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.324652 (E_RNA) where: Base-Base interactions energy: -33.382 where: short stacking energy: -32.089 Base-Backbone interact. energy: 1.586 local terms energy: -90.528778 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: 4.663 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: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -569.244935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.244935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.244935 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.004 local terms energy: -165.213258 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -26.830 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -551.015910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.015910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015910 (E_RNA) where: Base-Base interactions energy: -393.776 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.028 local terms energy: -157.211286 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -558.857472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.857472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.857472 (E_RNA) where: Base-Base interactions energy: -397.255 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.002 local terms energy: -162.089546 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -530.442143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.442143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.442143 (E_RNA) where: Base-Base interactions energy: -389.786 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.003 local terms energy: -140.653511 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -49.683 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: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -528.702293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.702293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.702293 (E_RNA) where: Base-Base interactions energy: -384.553 where: short stacking energy: -151.974 Base-Backbone interact. energy: -0.003 local terms energy: -144.146492 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -527.625638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.625638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.625638 (E_RNA) where: Base-Base interactions energy: -388.035 where: short stacking energy: -148.670 Base-Backbone interact. energy: -0.098 local terms energy: -140.621896 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -429.301769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.301769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.301769 (E_RNA) where: Base-Base interactions energy: -317.281 where: short stacking energy: -120.146 Base-Backbone interact. energy: -0.722 local terms energy: -111.317808 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -264.207616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.207616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.207616 (E_RNA) where: Base-Base interactions energy: -177.184 where: short stacking energy: -76.325 Base-Backbone interact. energy: -0.415 local terms energy: -86.608155 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -292.574061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.574061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.574061 (E_RNA) where: Base-Base interactions energy: -180.371 where: short stacking energy: -79.713 Base-Backbone interact. energy: 0.476 local terms energy: -112.679021 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -24.871 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: 425 Temperature: 1.350000 Total energy: -114.930627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.930627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.930627 (E_RNA) where: Base-Base interactions energy: -35.817 where: short stacking energy: -18.287 Base-Backbone interact. energy: -0.609 local terms energy: -78.505300 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: 8.892 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -562.398477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.398477 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.049 local terms energy: -158.117914 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -569.920884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.920884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920884 (E_RNA) where: Base-Base interactions energy: -405.530 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.009 local terms energy: -164.381160 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -564.406314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.406314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.406314 (E_RNA) where: Base-Base interactions energy: -397.192 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.017 local terms energy: -167.197548 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -529.845674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.845674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.845674 (E_RNA) where: Base-Base interactions energy: -382.158 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.001 local terms energy: -147.687411 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -537.058143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.058143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.058143 (E_RNA) where: Base-Base interactions energy: -385.857 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.447 local terms energy: -152.045616 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -26.351 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: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -534.170163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.170163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.170163 (E_RNA) where: Base-Base interactions energy: -380.270 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.202 local terms energy: -153.698107 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -410.327532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.327532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.327532 (E_RNA) where: Base-Base interactions energy: -302.175 where: short stacking energy: -119.630 Base-Backbone interact. energy: -0.689 local terms energy: -107.463691 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -254.358049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.358049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.358049 (E_RNA) where: Base-Base interactions energy: -143.501 where: short stacking energy: -58.972 Base-Backbone interact. energy: -0.401 local terms energy: -110.455433 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -301.418103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.418103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.418103 (E_RNA) where: Base-Base interactions energy: -202.050 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.107 local terms energy: -99.261889 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -124.626564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.626564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.626564 (E_RNA) where: Base-Base interactions energy: -42.108 where: short stacking energy: -42.002 Base-Backbone interact. energy: 2.522 local terms energy: -85.040077 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -3.897 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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -562.967689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.967689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.967689 (E_RNA) where: Base-Base interactions energy: -404.285 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.161 local terms energy: -158.521453 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -556.120510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.120510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.120510 (E_RNA) where: Base-Base interactions energy: -401.079 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.002 local terms energy: -155.039237 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -546.993040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.993040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.993040 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.252 local terms energy: -152.917829 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -539.139178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.139178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.139178 (E_RNA) where: Base-Base interactions energy: -380.953 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.003 local terms energy: -158.183068 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -527.045708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.045708 (E_RNA) where: Base-Base interactions energy: -392.925 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.235 local terms energy: -133.885338 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -17.256 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: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -526.868536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.868536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.868536 (E_RNA) where: Base-Base interactions energy: -382.960 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.243 local terms energy: -143.840913 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.779 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: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -440.315636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.315636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.315636 (E_RNA) where: Base-Base interactions energy: -313.248 where: short stacking energy: -122.238 Base-Backbone interact. energy: -0.483 local terms energy: -126.733412 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -337.990301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.990301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.990301 (E_RNA) where: Base-Base interactions energy: -228.645 where: short stacking energy: -99.687 Base-Backbone interact. energy: -1.046 local terms energy: -108.299465 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -262.856786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.856786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.856786 (E_RNA) where: Base-Base interactions energy: -173.795 where: short stacking energy: -83.136 Base-Backbone interact. energy: -0.256 local terms energy: -91.523138 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -125.042793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.042793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.042793 (E_RNA) where: Base-Base interactions energy: -46.874 where: short stacking energy: -23.927 Base-Backbone interact. energy: -0.738 local terms energy: -77.431275 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -573.094575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.094575 (E_RNA) where: Base-Base interactions energy: -405.558 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.002 local terms energy: -167.935453 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -556.652343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.652343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.652343 (E_RNA) where: Base-Base interactions energy: -396.546 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.239 local terms energy: -159.867410 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.810 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -545.467988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.467988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.467988 (E_RNA) where: Base-Base interactions energy: -389.932 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.131 local terms energy: -155.405338 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -545.026632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.026632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.026632 (E_RNA) where: Base-Base interactions energy: -388.932 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.002 local terms energy: -156.092619 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -532.603181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.603181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.603181 (E_RNA) where: Base-Base interactions energy: -384.497 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.000 local terms energy: -148.105878 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -512.200253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.200253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.200253 (E_RNA) where: Base-Base interactions energy: -374.019 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.043 local terms energy: -138.264359 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -449.405150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.405150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.405150 (E_RNA) where: Base-Base interactions energy: -308.205 where: short stacking energy: -119.568 Base-Backbone interact. energy: -0.657 local terms energy: -140.543320 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -350.970912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.970912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.970912 (E_RNA) where: Base-Base interactions energy: -246.998 where: short stacking energy: -109.122 Base-Backbone interact. energy: 1.677 local terms energy: -105.650199 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -270.365560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.365560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.365560 (E_RNA) where: Base-Base interactions energy: -170.008 where: short stacking energy: -86.754 Base-Backbone interact. energy: 0.242 local terms energy: -100.599986 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -20.362 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -143.364223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.364223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.364223 (E_RNA) where: Base-Base interactions energy: -51.284 where: short stacking energy: -45.197 Base-Backbone interact. energy: 0.897 local terms energy: -92.977257 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -574.474046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.474046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.474046 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.022 local terms energy: -170.980848 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -554.439840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.439840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.439840 (E_RNA) where: Base-Base interactions energy: -400.863 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.001 local terms energy: -153.575958 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -550.091391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.091391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.091391 (E_RNA) where: Base-Base interactions energy: -389.691 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.004 local terms energy: -160.396849 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.954 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -546.188337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.188337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.188337 (E_RNA) where: Base-Base interactions energy: -391.242 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.167 local terms energy: -154.779715 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.557 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: 429 Temperature: 1.100000 Total energy: -531.763042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.763042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.763042 (E_RNA) where: Base-Base interactions energy: -387.146 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.125 local terms energy: -144.492857 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -544.010541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.010541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.010541 (E_RNA) where: Base-Base interactions energy: -391.130 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.004 local terms energy: -152.876243 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -17.215 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: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -417.290466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.290466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.290466 (E_RNA) where: Base-Base interactions energy: -300.419 where: short stacking energy: -113.915 Base-Backbone interact. energy: 2.956 local terms energy: -119.827744 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -374.866817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.866817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.866817 (E_RNA) where: Base-Base interactions energy: -254.246 where: short stacking energy: -109.740 Base-Backbone interact. energy: 0.327 local terms energy: -121.329036 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -274.503070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.503070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.503070 (E_RNA) where: Base-Base interactions energy: -179.296 where: short stacking energy: -69.205 Base-Backbone interact. energy: -0.949 local terms energy: -94.258009 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -13.443 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: 429 Temperature: 1.350000 Total energy: -119.003052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.003052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.003052 (E_RNA) where: Base-Base interactions energy: -50.697 where: short stacking energy: -36.643 Base-Backbone interact. energy: -0.033 local terms energy: -70.333491 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -10.688 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: 4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -568.172738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.172738 (E_RNA) where: Base-Base interactions energy: -410.501 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.021 local terms energy: -157.651079 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -548.503731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.503731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.503731 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.001 local terms energy: -145.024855 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -551.033401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.033401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.033401 (E_RNA) where: Base-Base interactions energy: -395.595 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.000 local terms energy: -155.438140 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -549.273653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.273653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.273653 (E_RNA) where: Base-Base interactions energy: -397.350 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.590 local terms energy: -151.334047 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -542.630495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.630495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.630495 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.005 local terms energy: -160.732079 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -533.446267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.446267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.446267 (E_RNA) where: Base-Base interactions energy: -390.354 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.006 local terms energy: -143.087093 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.537 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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -422.338439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.338439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.338439 (E_RNA) where: Base-Base interactions energy: -299.490 where: short stacking energy: -116.256 Base-Backbone interact. energy: -1.037 local terms energy: -121.812325 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -337.215457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.215457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.215457 (E_RNA) where: Base-Base interactions energy: -230.008 where: short stacking energy: -85.160 Base-Backbone interact. energy: -1.510 local terms energy: -105.697570 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -242.159324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.159324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.159324 (E_RNA) where: Base-Base interactions energy: -144.218 where: short stacking energy: -73.227 Base-Backbone interact. energy: -0.107 local terms energy: -97.834568 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -120.817044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.817044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.817044 (E_RNA) where: Base-Base interactions energy: -43.408 where: short stacking energy: -36.160 Base-Backbone interact. energy: -0.594 local terms energy: -76.815429 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: 10.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -555.596084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.596084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596084 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -155.918 Base-Backbone interact. energy: 0.100 local terms energy: -154.409624 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -552.237835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.237835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.237835 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.002 local terms energy: -149.545061 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -540.001055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.001055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.001055 (E_RNA) where: Base-Base interactions energy: -396.708 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.003 local terms energy: -143.289846 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -541.778482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.778482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.778482 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.107 local terms energy: -149.694799 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.872 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: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -538.976163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.976163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.976163 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.001 local terms energy: -138.227133 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -10.492 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -538.684242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.684242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.684242 (E_RNA) where: Base-Base interactions energy: -381.555 where: short stacking energy: -153.859 Base-Backbone interact. energy: -1.290 local terms energy: -155.839997 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -24.415 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: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -412.406627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.406627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.406627 (E_RNA) where: Base-Base interactions energy: -295.323 where: short stacking energy: -109.077 Base-Backbone interact. energy: 0.385 local terms energy: -117.469328 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -336.997512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.997512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.997512 (E_RNA) where: Base-Base interactions energy: -231.387 where: short stacking energy: -86.239 Base-Backbone interact. energy: -0.285 local terms energy: -105.325814 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -250.206345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.206345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.206345 (E_RNA) where: Base-Base interactions energy: -168.388 where: short stacking energy: -75.564 Base-Backbone interact. energy: -0.265 local terms energy: -81.607897 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -135.622423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.622423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.622423 (E_RNA) where: Base-Base interactions energy: -50.302 where: short stacking energy: -34.962 Base-Backbone interact. energy: -0.468 local terms energy: -84.851717 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -2.623 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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -557.152996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.152996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.152996 (E_RNA) where: Base-Base interactions energy: -397.371 where: short stacking energy: -155.871 Base-Backbone interact. energy: 0.756 local terms energy: -161.049003 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -18.955 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: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -553.733479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.733479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.733479 (E_RNA) where: Base-Base interactions energy: -398.904 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.084 local terms energy: -154.745183 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.341 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -561.577376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.577376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.577376 (E_RNA) where: Base-Base interactions energy: -386.652 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.001 local terms energy: -174.925210 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -539.955496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.955496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.955496 (E_RNA) where: Base-Base interactions energy: -394.679 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.176 local terms energy: -146.485671 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -536.986733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.986733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.986733 (E_RNA) where: Base-Base interactions energy: -392.127 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.003 local terms energy: -144.856717 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -47.351 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: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -529.638878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.638878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.638878 (E_RNA) where: Base-Base interactions energy: -383.955 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.011 local terms energy: -145.672133 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -421.630083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.630083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.630083 (E_RNA) where: Base-Base interactions energy: -299.626 where: short stacking energy: -108.773 Base-Backbone interact. energy: -0.764 local terms energy: -121.240022 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -354.509916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.509916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.509916 (E_RNA) where: Base-Base interactions energy: -229.502 where: short stacking energy: -104.324 Base-Backbone interact. energy: -0.207 local terms energy: -125.421722 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -15.575 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: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -263.596256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.596256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.596256 (E_RNA) where: Base-Base interactions energy: -157.837 where: short stacking energy: -69.801 Base-Backbone interact. energy: -0.524 local terms energy: -105.484287 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -11.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -123.949880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.949880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.949880 (E_RNA) where: Base-Base interactions energy: -43.457 where: short stacking energy: -28.501 Base-Backbone interact. energy: 5.392 local terms energy: -85.885251 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: 1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -564.228234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.228234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228234 (E_RNA) where: Base-Base interactions energy: -405.511 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.123 local terms energy: -158.594514 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -50.346 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: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -561.625736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.625736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.625736 (E_RNA) where: Base-Base interactions energy: -398.149 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.001 local terms energy: -163.475612 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -546.314607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.314607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.314607 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -148.744 Base-Backbone interact. energy: -0.101 local terms energy: -160.436258 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -557.851755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.851755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.851755 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.002 local terms energy: -158.852513 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -48.714 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: 433 Temperature: 1.100000 Total energy: -538.079191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.079191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.079191 (E_RNA) where: Base-Base interactions energy: -401.047 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.157 local terms energy: -136.874813 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -529.093611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.093611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.093611 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.011 local terms energy: -144.091807 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -428.422930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.422930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.422930 (E_RNA) where: Base-Base interactions energy: -312.031 where: short stacking energy: -126.337 Base-Backbone interact. energy: 0.443 local terms energy: -116.835297 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -29.558 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: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -339.598956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.598956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.598956 (E_RNA) where: Base-Base interactions energy: -225.347 where: short stacking energy: -100.352 Base-Backbone interact. energy: -0.306 local terms energy: -115.674559 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -231.093838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.093838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.093838 (E_RNA) where: Base-Base interactions energy: -131.469 where: short stacking energy: -51.422 Base-Backbone interact. energy: 1.416 local terms energy: -101.141552 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -128.809799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.809799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.809799 (E_RNA) where: Base-Base interactions energy: -44.304 where: short stacking energy: -36.556 Base-Backbone interact. energy: -0.311 local terms energy: -84.195286 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -10.879 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: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -564.983762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.983762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.983762 (E_RNA) where: Base-Base interactions energy: -400.774 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.043 local terms energy: -164.978632 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.128 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: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -571.150350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.150350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.150350 (E_RNA) where: Base-Base interactions energy: -405.129 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.002 local terms energy: -166.019015 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -550.038699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.038699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.038699 (E_RNA) where: Base-Base interactions energy: -388.647 where: short stacking energy: -151.668 Base-Backbone interact. energy: -0.003 local terms energy: -161.388565 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -545.660295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.660295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.660295 (E_RNA) where: Base-Base interactions energy: -387.836 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.000 local terms energy: -157.824238 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -542.176444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.176444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.176444 (E_RNA) where: Base-Base interactions energy: -388.151 where: short stacking energy: -150.421 Base-Backbone interact. energy: -0.045 local terms energy: -153.980220 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -517.542777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.542777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.542777 (E_RNA) where: Base-Base interactions energy: -379.317 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.000 local terms energy: -138.225901 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.777 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -430.120714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.120714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.120714 (E_RNA) where: Base-Base interactions energy: -307.274 where: short stacking energy: -121.796 Base-Backbone interact. energy: -0.458 local terms energy: -122.388583 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -25.526 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: 434 Temperature: 1.250000 Total energy: -345.104831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.104831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.104831 (E_RNA) where: Base-Base interactions energy: -226.033 where: short stacking energy: -111.546 Base-Backbone interact. energy: -0.622 local terms energy: -118.449636 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -266.391176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.391176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.391176 (E_RNA) where: Base-Base interactions energy: -176.332 where: short stacking energy: -68.731 Base-Backbone interact. energy: 2.227 local terms energy: -92.285679 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -10.336 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: 434 Temperature: 1.350000 Total energy: -128.200427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.200427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.200427 (E_RNA) where: Base-Base interactions energy: -49.334 where: short stacking energy: -28.289 Base-Backbone interact. energy: -0.177 local terms energy: -78.689576 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: 4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -574.153602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.153602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.153602 (E_RNA) where: Base-Base interactions energy: -403.552 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.041 local terms energy: -170.560755 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -548.921787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.921787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.921787 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.000 local terms energy: -148.352944 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.418 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: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -552.868998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.868998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.868998 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.007 local terms energy: -158.359112 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -545.016101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.016101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.016101 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.072 local terms energy: -152.584801 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -48.282 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: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -541.835057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.835057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.835057 (E_RNA) where: Base-Base interactions energy: -390.093 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.000 local terms energy: -151.742084 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -528.671947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.671947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.671947 (E_RNA) where: Base-Base interactions energy: -386.311 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.107 local terms energy: -142.839574 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -410.468291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.468291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.468291 (E_RNA) where: Base-Base interactions energy: -287.672 where: short stacking energy: -112.741 Base-Backbone interact. energy: -0.597 local terms energy: -122.199095 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -337.880366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.880366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.880366 (E_RNA) where: Base-Base interactions energy: -215.750 where: short stacking energy: -106.941 Base-Backbone interact. energy: -0.388 local terms energy: -121.741921 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -278.610545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.610545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.610545 (E_RNA) where: Base-Base interactions energy: -172.678 where: short stacking energy: -62.212 Base-Backbone interact. energy: -0.991 local terms energy: -104.941791 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -5.104 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: 435 Temperature: 1.350000 Total energy: -168.266475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.266475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.266475 (E_RNA) where: Base-Base interactions energy: -97.775 where: short stacking energy: -35.090 Base-Backbone interact. energy: -1.454 local terms energy: -69.037606 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: 4.892 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -579.865241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.865241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865241 (E_RNA) where: Base-Base interactions energy: -409.914 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.002 local terms energy: -169.948971 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -559.065024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.065024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.065024 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.056 local terms energy: -158.008128 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.683 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: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -541.621814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.621814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621814 (E_RNA) where: Base-Base interactions energy: -381.336 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.003 local terms energy: -160.283188 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -545.522453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.522453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.522453 (E_RNA) where: Base-Base interactions energy: -388.732 where: short stacking energy: -151.135 Base-Backbone interact. energy: 0.615 local terms energy: -157.405425 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -23.703 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: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -522.641195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.641195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.641195 (E_RNA) where: Base-Base interactions energy: -378.313 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.320 local terms energy: -144.007714 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -22.995 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: 436 Temperature: 1.150000 Total energy: -523.810418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.810418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.810418 (E_RNA) where: Base-Base interactions energy: -376.480 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.005 local terms energy: -147.325837 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -383.252507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.252507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.252507 (E_RNA) where: Base-Base interactions energy: -276.944 where: short stacking energy: -103.594 Base-Backbone interact. energy: -0.783 local terms energy: -105.525989 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -24.054 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: 436 Temperature: 1.250000 Total energy: -332.955645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.955645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.955645 (E_RNA) where: Base-Base interactions energy: -223.434 where: short stacking energy: -82.355 Base-Backbone interact. energy: 1.400 local terms energy: -110.922282 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -16.578 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: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -268.699950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.699950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.699950 (E_RNA) where: Base-Base interactions energy: -175.470 where: short stacking energy: -66.847 Base-Backbone interact. energy: -0.623 local terms energy: -92.607637 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -12.643 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -201.000389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.000389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.000389 (E_RNA) where: Base-Base interactions energy: -110.234 where: short stacking energy: -50.988 Base-Backbone interact. energy: -1.338 local terms energy: -89.428985 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -4.782 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: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -567.170304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170304 (E_RNA) where: Base-Base interactions energy: -396.384 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.449 local terms energy: -170.337218 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -51.626 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: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -559.895423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.895423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.895423 (E_RNA) where: Base-Base interactions energy: -392.566 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.009 local terms energy: -167.321023 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -559.285825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.285825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.285825 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.002 local terms energy: -156.046814 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -544.759825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.759825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.759825 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.246 local terms energy: -148.597001 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -546.976523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.976523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.976523 (E_RNA) where: Base-Base interactions energy: -386.671 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.001 local terms energy: -160.304730 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -535.878708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.878708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.878708 (E_RNA) where: Base-Base interactions energy: -385.053 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.013 local terms energy: -150.813442 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -427.760013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.760013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.760013 (E_RNA) where: Base-Base interactions energy: -316.689 where: short stacking energy: -125.963 Base-Backbone interact. energy: -0.983 local terms energy: -110.088453 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -17.229 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: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -331.964419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.964419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.964419 (E_RNA) where: Base-Base interactions energy: -221.480 where: short stacking energy: -93.595 Base-Backbone interact. energy: 1.382 local terms energy: -111.865967 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -283.221559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.221559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.221559 (E_RNA) where: Base-Base interactions energy: -198.763 where: short stacking energy: -80.863 Base-Backbone interact. energy: -0.600 local terms energy: -86.499613 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -205.642146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.642146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.642146 (E_RNA) where: Base-Base interactions energy: -118.608 where: short stacking energy: -55.840 Base-Backbone interact. energy: -0.070 local terms energy: -87.624248 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -573.071772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.071772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.071772 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.001 local terms energy: -166.440807 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -556.018398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.018398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018398 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.004 local terms energy: -166.149427 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -560.036746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.036746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.036746 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.006 local terms energy: -163.238864 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.141 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: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -538.972238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.972238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.972238 (E_RNA) where: Base-Base interactions energy: -385.534 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.002 local terms energy: -153.476096 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -536.694225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.694225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.694225 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.003 local terms energy: -142.940648 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -539.882523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.882523 (E_RNA) where: Base-Base interactions energy: -391.581 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.001 local terms energy: -148.300705 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -401.866939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.866939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.866939 (E_RNA) where: Base-Base interactions energy: -284.676 where: short stacking energy: -110.966 Base-Backbone interact. energy: -1.199 local terms energy: -115.991048 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -13.809 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: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -304.922124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.922124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.922124 (E_RNA) where: Base-Base interactions energy: -178.594 where: short stacking energy: -70.960 Base-Backbone interact. energy: -0.413 local terms energy: -125.914828 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -256.530130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.530130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.530130 (E_RNA) where: Base-Base interactions energy: -160.149 where: short stacking energy: -75.577 Base-Backbone interact. energy: -0.676 local terms energy: -97.973042 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -213.608856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.608856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.608856 (E_RNA) where: Base-Base interactions energy: -125.836 where: short stacking energy: -53.792 Base-Backbone interact. energy: 4.388 local terms energy: -92.160837 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -3.313 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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -566.259823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.259823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.259823 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.001 local terms energy: -166.644324 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -50.823 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -566.152715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.152715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.152715 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.160 local terms energy: -165.130717 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -49.061 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: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -546.571004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.571004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.571004 (E_RNA) where: Base-Base interactions energy: -386.851 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.290 local terms energy: -159.430271 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -538.286899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.286899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.286899 (E_RNA) where: Base-Base interactions energy: -390.684 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.002 local terms energy: -147.600757 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -524.265816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.265816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.265816 (E_RNA) where: Base-Base interactions energy: -383.314 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.623 local terms energy: -140.328436 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -539.776783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.776783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.776783 (E_RNA) where: Base-Base interactions energy: -383.771 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.010 local terms energy: -155.994994 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.660 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -400.163297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.163297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.163297 (E_RNA) where: Base-Base interactions energy: -286.959 where: short stacking energy: -125.384 Base-Backbone interact. energy: 2.218 local terms energy: -115.422792 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -34.148 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -326.944497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.944497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.944497 (E_RNA) where: Base-Base interactions energy: -215.008 where: short stacking energy: -89.403 Base-Backbone interact. energy: -0.192 local terms energy: -111.744531 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -238.111887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.111887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.111887 (E_RNA) where: Base-Base interactions energy: -159.776 where: short stacking energy: -70.035 Base-Backbone interact. energy: 1.161 local terms energy: -79.497239 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -226.787472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.787472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.787472 (E_RNA) where: Base-Base interactions energy: -145.834 where: short stacking energy: -65.675 Base-Backbone interact. energy: -0.294 local terms energy: -83.084800 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -569.013492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.013492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013492 (E_RNA) where: Base-Base interactions energy: -406.244 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.001 local terms energy: -162.768139 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -49.394 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: 440 Temperature: 0.950000 Total energy: -564.553534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.553534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.553534 (E_RNA) where: Base-Base interactions energy: -406.647 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.003 local terms energy: -157.903812 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -51.101 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -552.321101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.321101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.321101 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.003 local terms energy: -163.408922 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -537.255598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.255598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.255598 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.294 local terms energy: -140.726675 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.275 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: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -542.932423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.932423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.932423 (E_RNA) where: Base-Base interactions energy: -387.592 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.043 local terms energy: -155.511957 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -21.049 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: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -520.485595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.485595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.485595 (E_RNA) where: Base-Base interactions energy: -376.223 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.011 local terms energy: -144.251091 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.584 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -424.639884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.639884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.639884 (E_RNA) where: Base-Base interactions energy: -306.878 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.597 local terms energy: -117.165215 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -30.625 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: 440 Temperature: 1.250000 Total energy: -331.819666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.819666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.819666 (E_RNA) where: Base-Base interactions energy: -218.445 where: short stacking energy: -95.538 Base-Backbone interact. energy: 0.423 local terms energy: -113.797853 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -258.660634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.660634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.660634 (E_RNA) where: Base-Base interactions energy: -159.127 where: short stacking energy: -73.353 Base-Backbone interact. energy: -0.355 local terms energy: -101.066794 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -18.363 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: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -209.164107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.164107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.164107 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -44.065 Base-Backbone interact. energy: -0.797 local terms energy: -93.597617 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -560.582452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.582452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582452 (E_RNA) where: Base-Base interactions energy: -402.793 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.082 local terms energy: -157.707861 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.616 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: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -565.728280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.728280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.728280 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.218 local terms energy: -160.777201 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -26.944 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -546.580656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580656 (E_RNA) where: Base-Base interactions energy: -387.957 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.008 local terms energy: -158.615343 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.826 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: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -534.748314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.748314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.748314 (E_RNA) where: Base-Base interactions energy: -389.226 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.027 local terms energy: -145.495029 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.120 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -532.437274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.437274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.437274 (E_RNA) where: Base-Base interactions energy: -382.579 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.011 local terms energy: -149.846845 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -521.997127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.997127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.997127 (E_RNA) where: Base-Base interactions energy: -379.095 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.001 local terms energy: -142.901836 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -427.617661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.617661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.617661 (E_RNA) where: Base-Base interactions energy: -313.447 where: short stacking energy: -123.669 Base-Backbone interact. energy: -0.799 local terms energy: -113.370942 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -30.938 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: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -334.379424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.379424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.379424 (E_RNA) where: Base-Base interactions energy: -220.910 where: short stacking energy: -93.968 Base-Backbone interact. energy: 3.578 local terms energy: -117.046625 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -277.543067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.543067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.543067 (E_RNA) where: Base-Base interactions energy: -170.688 where: short stacking energy: -66.091 Base-Backbone interact. energy: -0.384 local terms energy: -108.460001 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -135.868955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.868955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.868955 (E_RNA) where: Base-Base interactions energy: -51.050 where: short stacking energy: -42.444 Base-Backbone interact. energy: 0.093 local terms energy: -85.745154 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: 0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -573.256404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.256404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.256404 (E_RNA) where: Base-Base interactions energy: -407.257 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.042 local terms energy: -165.957705 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -560.785604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785604 (E_RNA) where: Base-Base interactions energy: -397.994 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.128 local terms energy: -162.662931 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -557.344086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.344086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.344086 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.003 local terms energy: -159.036187 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -536.663047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.663047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.663047 (E_RNA) where: Base-Base interactions energy: -389.984 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.008 local terms energy: -148.196474 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.435 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: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -545.829091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.829091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.829091 (E_RNA) where: Base-Base interactions energy: -384.962 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.004 local terms energy: -160.863987 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -523.280733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.280733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.280733 (E_RNA) where: Base-Base interactions energy: -373.906 where: short stacking energy: -145.333 Base-Backbone interact. energy: -0.058 local terms energy: -149.316553 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -420.906206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.906206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.906206 (E_RNA) where: Base-Base interactions energy: -300.796 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.924 local terms energy: -119.186099 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -389.298515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.298515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.298515 (E_RNA) where: Base-Base interactions energy: -266.672 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.501 local terms energy: -122.126167 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -268.134195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.134195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.134195 (E_RNA) where: Base-Base interactions energy: -168.262 where: short stacking energy: -78.478 Base-Backbone interact. energy: -0.277 local terms energy: -99.741682 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -148.857177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.857177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.857177 (E_RNA) where: Base-Base interactions energy: -61.428 where: short stacking energy: -34.222 Base-Backbone interact. energy: -1.929 local terms energy: -85.631054 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -563.704049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.704049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.704049 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.012 local terms energy: -164.247590 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -563.726296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.726296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.726296 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.060 local terms energy: -157.598191 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -17.738 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: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -565.393690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.393690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.393690 (E_RNA) where: Base-Base interactions energy: -402.080 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.002 local terms energy: -163.312154 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -541.541153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.541153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.541153 (E_RNA) where: Base-Base interactions energy: -390.135 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.004 local terms energy: -151.402358 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -535.290220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.290220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.290220 (E_RNA) where: Base-Base interactions energy: -398.434 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.002 local terms energy: -137.010411 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -527.464312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.464312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.464312 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.127 local terms energy: -150.307803 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -441.504719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.504719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.504719 (E_RNA) where: Base-Base interactions energy: -310.990 where: short stacking energy: -126.318 Base-Backbone interact. energy: -0.130 local terms energy: -130.385488 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -371.664840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.664840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.664840 (E_RNA) where: Base-Base interactions energy: -255.791 where: short stacking energy: -104.519 Base-Backbone interact. energy: -0.401 local terms energy: -115.472176 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -256.940669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.940669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.940669 (E_RNA) where: Base-Base interactions energy: -164.709 where: short stacking energy: -70.787 Base-Backbone interact. energy: -0.341 local terms energy: -91.890692 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -12.607 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: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -140.434797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.434797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.434797 (E_RNA) where: Base-Base interactions energy: -65.464 where: short stacking energy: -35.039 Base-Backbone interact. energy: -0.378 local terms energy: -74.592871 where: bonds (distance) C4'-P energy: -5.598 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -561.168294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.168294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.168294 (E_RNA) where: Base-Base interactions energy: -395.232 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.012 local terms energy: -165.924507 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -557.423281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.423281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.423281 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.006 local terms energy: -157.232678 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -48.621 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: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -548.123724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.123724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.123724 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.005 local terms energy: -154.880777 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -18.731 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: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -539.166204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.166204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.166204 (E_RNA) where: Base-Base interactions energy: -382.399 where: short stacking energy: -149.588 Base-Backbone interact. energy: -0.593 local terms energy: -156.174866 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -22.736 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: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -548.950665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.950665 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -153.418 Base-Backbone interact. energy: -0.001 local terms energy: -154.763100 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -537.615302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.615302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.615302 (E_RNA) where: Base-Base interactions energy: -378.116 where: short stacking energy: -149.633 Base-Backbone interact. energy: 0.242 local terms energy: -159.740586 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -440.297903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.297903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.297903 (E_RNA) where: Base-Base interactions energy: -306.686 where: short stacking energy: -117.659 Base-Backbone interact. energy: -0.938 local terms energy: -132.673340 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -353.590537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.590537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.590537 (E_RNA) where: Base-Base interactions energy: -231.730 where: short stacking energy: -95.280 Base-Backbone interact. energy: -0.474 local terms energy: -121.386618 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -12.915 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -288.285685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.285685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.285685 (E_RNA) where: Base-Base interactions energy: -204.941 where: short stacking energy: -82.927 Base-Backbone interact. energy: 0.242 local terms energy: -83.586749 where: bonds (distance) C4'-P energy: -9.545 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -140.559342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.559342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.559342 (E_RNA) where: Base-Base interactions energy: -46.218 where: short stacking energy: -44.827 Base-Backbone interact. energy: 2.040 local terms energy: -96.653555 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -564.833927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.833927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.833927 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.004 local terms energy: -159.407724 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -560.793183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.793183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.793183 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.001 local terms energy: -161.421399 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.915 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: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -548.417234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.417234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.417234 (E_RNA) where: Base-Base interactions energy: -400.074 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.005 local terms energy: -148.338228 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -544.776589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.776589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.776589 (E_RNA) where: Base-Base interactions energy: -394.814 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.000 local terms energy: -149.962725 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -528.891454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.891454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.891454 (E_RNA) where: Base-Base interactions energy: -389.845 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.007 local terms energy: -139.038773 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -532.309958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.309958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.309958 (E_RNA) where: Base-Base interactions energy: -377.760 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.052 local terms energy: -154.498284 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -433.588084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.588084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.588084 (E_RNA) where: Base-Base interactions energy: -308.499 where: short stacking energy: -113.695 Base-Backbone interact. energy: -0.793 local terms energy: -124.657430 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -322.659461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.659461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.659461 (E_RNA) where: Base-Base interactions energy: -208.444 where: short stacking energy: -95.501 Base-Backbone interact. energy: -0.621 local terms energy: -113.594858 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -265.438990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.438990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.438990 (E_RNA) where: Base-Base interactions energy: -166.491 where: short stacking energy: -67.764 Base-Backbone interact. energy: -0.306 local terms energy: -98.642039 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -11.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -136.125912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.125912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.125912 (E_RNA) where: Base-Base interactions energy: -62.083 where: short stacking energy: -26.533 Base-Backbone interact. energy: -1.495 local terms energy: -72.547892 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: 3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -568.910657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.910657 (E_RNA) where: Base-Base interactions energy: -413.594 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.001 local terms energy: -155.315861 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -52.615 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -549.224754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.224754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.224754 (E_RNA) where: Base-Base interactions energy: -396.024 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.435 local terms energy: -152.765468 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -551.766909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.766909 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.001 local terms energy: -154.689734 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.809 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -529.218294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.218294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.218294 (E_RNA) where: Base-Base interactions energy: -376.795 where: short stacking energy: -147.744 Base-Backbone interact. energy: -0.181 local terms energy: -152.242206 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -535.671759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.671759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.671759 (E_RNA) where: Base-Base interactions energy: -383.195 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.002 local terms energy: -152.474867 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -45.135 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: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -517.461977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.461977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.461977 (E_RNA) where: Base-Base interactions energy: -374.763 where: short stacking energy: -137.775 Base-Backbone interact. energy: -0.714 local terms energy: -141.985287 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -17.315 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -434.605700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.605700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.605700 (E_RNA) where: Base-Base interactions energy: -304.332 where: short stacking energy: -123.149 Base-Backbone interact. energy: -0.125 local terms energy: -130.148268 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -324.011700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.011700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.011700 (E_RNA) where: Base-Base interactions energy: -208.302 where: short stacking energy: -83.277 Base-Backbone interact. energy: -0.348 local terms energy: -115.362201 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -18.336 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: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -287.774386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.774386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.774386 (E_RNA) where: Base-Base interactions energy: -188.553 where: short stacking energy: -77.625 Base-Backbone interact. energy: -0.671 local terms energy: -98.550975 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -132.496701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.496701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.496701 (E_RNA) where: Base-Base interactions energy: -43.649 where: short stacking energy: -31.304 Base-Backbone interact. energy: -0.526 local terms energy: -89.197564 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -10.261 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: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -564.735368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.735368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.735368 (E_RNA) where: Base-Base interactions energy: -401.981 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.050 local terms energy: -162.704849 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -50.680 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -554.074329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.074329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.074329 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.168 local terms energy: -162.201595 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -26.758 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: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -547.722932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.722932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.722932 (E_RNA) where: Base-Base interactions energy: -388.162 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.681 local terms energy: -158.880210 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -541.232225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.232225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.232225 (E_RNA) where: Base-Base interactions energy: -387.860 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.008 local terms energy: -153.363908 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -518.632858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.632858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.632858 (E_RNA) where: Base-Base interactions energy: -369.655 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.007 local terms energy: -148.971499 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -510.021006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.021006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.021006 (E_RNA) where: Base-Base interactions energy: -364.578 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.029 local terms energy: -145.413880 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -411.856469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.856469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.856469 (E_RNA) where: Base-Base interactions energy: -275.076 where: short stacking energy: -105.751 Base-Backbone interact. energy: 0.509 local terms energy: -137.290311 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -341.411661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.411661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.411661 (E_RNA) where: Base-Base interactions energy: -221.156 where: short stacking energy: -92.823 Base-Backbone interact. energy: -0.160 local terms energy: -120.095678 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -239.615798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.615798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.615798 (E_RNA) where: Base-Base interactions energy: -137.180 where: short stacking energy: -56.659 Base-Backbone interact. energy: 0.623 local terms energy: -103.059612 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -124.907140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.907140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.907140 (E_RNA) where: Base-Base interactions energy: -57.393 where: short stacking energy: -27.981 Base-Backbone interact. energy: -0.913 local terms energy: -66.601056 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -556.710384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.710384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.710384 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.004 local terms energy: -163.744151 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -553.157063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.157063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.157063 (E_RNA) where: Base-Base interactions energy: -395.330 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.426 local terms energy: -158.780830 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -555.470862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.470862 (E_RNA) where: Base-Base interactions energy: -392.758 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.001 local terms energy: -162.712138 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -547.356083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.356083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.356083 (E_RNA) where: Base-Base interactions energy: -396.484 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.000 local terms energy: -150.871539 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -523.239836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.239836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.239836 (E_RNA) where: Base-Base interactions energy: -380.106 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.002 local terms energy: -143.131598 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -517.324142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.324142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.324142 (E_RNA) where: Base-Base interactions energy: -373.612 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.002 local terms energy: -143.709651 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -407.148584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.148584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.148584 (E_RNA) where: Base-Base interactions energy: -285.411 where: short stacking energy: -109.923 Base-Backbone interact. energy: -0.824 local terms energy: -120.913955 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.910 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -353.312316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.312316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.312316 (E_RNA) where: Base-Base interactions energy: -247.054 where: short stacking energy: -94.165 Base-Backbone interact. energy: 0.299 local terms energy: -107.266216 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -234.982420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.982420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.982420 (E_RNA) where: Base-Base interactions energy: -139.794 where: short stacking energy: -71.673 Base-Backbone interact. energy: -0.471 local terms energy: -94.716831 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -135.463246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.463246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.463246 (E_RNA) where: Base-Base interactions energy: -63.780 where: short stacking energy: -21.054 Base-Backbone interact. energy: 1.258 local terms energy: -72.941443 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: 14.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -572.115556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.115556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.115556 (E_RNA) where: Base-Base interactions energy: -402.080 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.001 local terms energy: -170.574065 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -555.402330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.402330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.402330 (E_RNA) where: Base-Base interactions energy: -394.687 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.293 local terms energy: -160.421534 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -551.939206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.939206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.939206 (E_RNA) where: Base-Base interactions energy: -398.144 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.293 local terms energy: -153.502258 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -25.628 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: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -546.716430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.716430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.716430 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.311 local terms energy: -156.187232 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -540.090545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.090545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.090545 (E_RNA) where: Base-Base interactions energy: -390.167 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.002 local terms energy: -149.921272 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -488.591653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.591653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.591653 (E_RNA) where: Base-Base interactions energy: -362.747 where: short stacking energy: -139.025 Base-Backbone interact. energy: -0.121 local terms energy: -125.724230 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -409.059762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.059762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.059762 (E_RNA) where: Base-Base interactions energy: -295.971 where: short stacking energy: -115.670 Base-Backbone interact. energy: 1.425 local terms energy: -114.513937 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -389.337096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.337096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.337096 (E_RNA) where: Base-Base interactions energy: -264.778 where: short stacking energy: -119.286 Base-Backbone interact. energy: -0.994 local terms energy: -123.565984 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -34.142 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: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -239.463193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.463193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.463193 (E_RNA) where: Base-Base interactions energy: -147.498 where: short stacking energy: -72.509 Base-Backbone interact. energy: -0.296 local terms energy: -91.669844 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -13.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -139.798148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.798148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.798148 (E_RNA) where: Base-Base interactions energy: -69.451 where: short stacking energy: -37.187 Base-Backbone interact. energy: -0.225 local terms energy: -72.196231 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: 4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -559.513311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.513311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.513311 (E_RNA) where: Base-Base interactions energy: -393.981 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.281 local terms energy: -165.252041 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -547.922951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.922951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.922951 (E_RNA) where: Base-Base interactions energy: -394.890 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.009 local terms energy: -153.107918 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -561.797871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.797871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.797871 (E_RNA) where: Base-Base interactions energy: -401.135 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.128 local terms energy: -160.534472 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -543.525870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.525870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.525870 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.282 local terms energy: -148.736194 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -531.012299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.012299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.012299 (E_RNA) where: Base-Base interactions energy: -376.223 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.004 local terms energy: -154.785529 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -486.616582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.616582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.616582 (E_RNA) where: Base-Base interactions energy: -341.522 where: short stacking energy: -126.016 Base-Backbone interact. energy: -0.258 local terms energy: -144.836074 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -36.014 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: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -401.597737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.597737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.597737 (E_RNA) where: Base-Base interactions energy: -268.973 where: short stacking energy: -102.763 Base-Backbone interact. energy: -0.227 local terms energy: -132.398291 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -418.869329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.869329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.869329 (E_RNA) where: Base-Base interactions energy: -297.778 where: short stacking energy: -119.067 Base-Backbone interact. energy: -0.944 local terms energy: -120.147441 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -28.090 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: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -243.653397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.653397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.653397 (E_RNA) where: Base-Base interactions energy: -150.468 where: short stacking energy: -60.634 Base-Backbone interact. energy: -1.491 local terms energy: -91.694193 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -4.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -174.853347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.853347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.853347 (E_RNA) where: Base-Base interactions energy: -93.377 where: short stacking energy: -47.088 Base-Backbone interact. energy: 3.064 local terms energy: -84.539901 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -565.408241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.408241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.408241 (E_RNA) where: Base-Base interactions energy: -399.339 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.025 local terms energy: -166.044018 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -51.715 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: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -564.713714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.713714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.713714 (E_RNA) where: Base-Base interactions energy: -405.582 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.328 local terms energy: -158.803442 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -25.829 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: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -556.800106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.800106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.800106 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.014 local terms energy: -165.116437 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.421 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: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -546.371317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.371317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.371317 (E_RNA) where: Base-Base interactions energy: -400.851 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.019 local terms energy: -145.501015 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -539.955025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.955025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.955025 (E_RNA) where: Base-Base interactions energy: -390.460 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.458 local terms energy: -149.056250 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.546 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: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -485.194426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.194426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.194426 (E_RNA) where: Base-Base interactions energy: -338.010 where: short stacking energy: -125.285 Base-Backbone interact. energy: -0.026 local terms energy: -147.158009 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -388.977707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.977707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.977707 (E_RNA) where: Base-Base interactions energy: -281.651 where: short stacking energy: -118.275 Base-Backbone interact. energy: -0.544 local terms energy: -106.783239 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -411.571542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.571542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.571542 (E_RNA) where: Base-Base interactions energy: -292.137 where: short stacking energy: -115.399 Base-Backbone interact. energy: -0.285 local terms energy: -119.149054 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -30.822 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: 451 Temperature: 1.300000 Total energy: -268.587928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.587928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.587928 (E_RNA) where: Base-Base interactions energy: -179.916 where: short stacking energy: -66.876 Base-Backbone interact. energy: -0.690 local terms energy: -87.981812 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -11.818 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -123.234608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.234608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.234608 (E_RNA) where: Base-Base interactions energy: -49.621 where: short stacking energy: -27.112 Base-Backbone interact. energy: 2.469 local terms energy: -76.082668 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: 3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -563.081001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.081001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.081001 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.002 local terms energy: -159.040040 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -51.283 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: 452 Temperature: 0.950000 Total energy: -553.396427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.396427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396427 (E_RNA) where: Base-Base interactions energy: -391.864 where: short stacking energy: -146.435 Base-Backbone interact. energy: -0.054 local terms energy: -161.478699 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -23.074 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: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -535.119488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.119488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.119488 (E_RNA) where: Base-Base interactions energy: -386.647 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.038 local terms energy: -148.434705 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -43.505 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: 452 Temperature: 1.050000 Total energy: -552.501594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.501594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.501594 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.059 local terms energy: -158.256688 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.336 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: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -532.865224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.865224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.865224 (E_RNA) where: Base-Base interactions energy: -386.303 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.013 local terms energy: -147.594259 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -497.425855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.425855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.425855 (E_RNA) where: Base-Base interactions energy: -361.585 where: short stacking energy: -144.780 Base-Backbone interact. energy: -0.083 local terms energy: -135.757699 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -24.960 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: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -419.936683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.936683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.936683 (E_RNA) where: Base-Base interactions energy: -284.174 where: short stacking energy: -106.461 Base-Backbone interact. energy: -1.471 local terms energy: -134.290817 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -441.026495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.026495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.026495 (E_RNA) where: Base-Base interactions energy: -306.551 where: short stacking energy: -119.220 Base-Backbone interact. energy: -1.796 local terms energy: -132.679768 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -307.936150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.936150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.936150 (E_RNA) where: Base-Base interactions energy: -211.301 where: short stacking energy: -83.223 Base-Backbone interact. energy: -1.137 local terms energy: -95.497785 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -20.689 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: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -124.438753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.438753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.438753 (E_RNA) where: Base-Base interactions energy: -28.551 where: short stacking energy: -25.744 Base-Backbone interact. energy: -1.313 local terms energy: -94.575084 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -565.100545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.100545 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.035 local terms energy: -161.457997 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -546.820990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.820990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820990 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -151.692 Base-Backbone interact. energy: -0.085 local terms energy: -155.701307 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -24.118 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: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -537.058864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.058864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.058864 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.072 local terms energy: -148.435153 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -531.682147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.682147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.682147 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.003 local terms energy: -149.102010 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -539.462453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.462453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.462453 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.651 local terms energy: -150.979095 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -439.478941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.478941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.478941 (E_RNA) where: Base-Base interactions energy: -326.504 where: short stacking energy: -120.798 Base-Backbone interact. energy: -1.447 local terms energy: -111.527648 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -34.380 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: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -482.106821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.106821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.106821 (E_RNA) where: Base-Base interactions energy: -347.624 where: short stacking energy: -130.658 Base-Backbone interact. energy: -0.516 local terms energy: -134.538752 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -452.745323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.745323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.745323 (E_RNA) where: Base-Base interactions energy: -327.319 where: short stacking energy: -116.780 Base-Backbone interact. energy: -0.439 local terms energy: -124.988255 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -327.803985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.803985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.803985 (E_RNA) where: Base-Base interactions energy: -220.248 where: short stacking energy: -82.712 Base-Backbone interact. energy: 0.351 local terms energy: -107.906923 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -18.570 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -131.042352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.042352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.042352 (E_RNA) where: Base-Base interactions energy: -51.961 where: short stacking energy: -38.802 Base-Backbone interact. energy: -0.416 local terms energy: -79.039005 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -14.553 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: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -561.116852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116852 (E_RNA) where: Base-Base interactions energy: -397.974 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.001 local terms energy: -163.141625 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -563.062132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.062132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.062132 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.666 local terms energy: -159.404595 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -550.641007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.641007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.641007 (E_RNA) where: Base-Base interactions energy: -392.702 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.002 local terms energy: -158.968827 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -544.984661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.984661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.984661 (E_RNA) where: Base-Base interactions energy: -391.764 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.761 local terms energy: -152.772374 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -19.713 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: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -537.028757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.028757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.028757 (E_RNA) where: Base-Base interactions energy: -385.447 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.035 local terms energy: -151.546755 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -439.651829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.651829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.651829 (E_RNA) where: Base-Base interactions energy: -311.767 where: short stacking energy: -111.792 Base-Backbone interact. energy: 0.155 local terms energy: -128.327912 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -458.160510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.160510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.160510 (E_RNA) where: Base-Base interactions energy: -328.313 where: short stacking energy: -131.137 Base-Backbone interact. energy: -0.677 local terms energy: -129.170491 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -455.729041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.729041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.729041 (E_RNA) where: Base-Base interactions energy: -328.496 where: short stacking energy: -126.622 Base-Backbone interact. energy: -0.536 local terms energy: -126.697279 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -305.993045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.993045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.993045 (E_RNA) where: Base-Base interactions energy: -201.537 where: short stacking energy: -82.596 Base-Backbone interact. energy: 0.092 local terms energy: -104.548544 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -126.752409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.752409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.752409 (E_RNA) where: Base-Base interactions energy: -45.749 where: short stacking energy: -27.810 Base-Backbone interact. energy: -0.905 local terms energy: -80.098057 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -567.839855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.839855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839855 (E_RNA) where: Base-Base interactions energy: -406.352 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.009 local terms energy: -161.478828 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -568.616568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.616568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616568 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.090 local terms energy: -161.601430 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -550.412407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.412407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.412407 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.004 local terms energy: -153.404314 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -551.928768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.928768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.928768 (E_RNA) where: Base-Base interactions energy: -386.566 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.054 local terms energy: -165.308807 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -528.712145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.712145 (E_RNA) where: Base-Base interactions energy: -384.253 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.020 local terms energy: -144.438470 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -450.490649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.490649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.490649 (E_RNA) where: Base-Base interactions energy: -322.093 where: short stacking energy: -118.021 Base-Backbone interact. energy: -0.871 local terms energy: -127.526283 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -453.434853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.434853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.434853 (E_RNA) where: Base-Base interactions energy: -310.435 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.001 local terms energy: -143.698025 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -447.302830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.302830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.302830 (E_RNA) where: Base-Base interactions energy: -308.668 where: short stacking energy: -122.822 Base-Backbone interact. energy: -0.178 local terms energy: -139.954850 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -290.965861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.965861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.965861 (E_RNA) where: Base-Base interactions energy: -181.161 where: short stacking energy: -67.492 Base-Backbone interact. energy: -0.465 local terms energy: -109.339716 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -132.714454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.714454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.714454 (E_RNA) where: Base-Base interactions energy: -47.961 where: short stacking energy: -35.074 Base-Backbone interact. energy: -0.883 local terms energy: -83.871218 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: 1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -569.838384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.838384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.838384 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.001 local terms energy: -168.374219 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -28.777 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: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -558.578246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.578246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.578246 (E_RNA) where: Base-Base interactions energy: -392.583 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.047 local terms energy: -167.151613 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.271 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: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -552.371917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.371917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.371917 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.001 local terms energy: -155.449336 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -539.987848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.987848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.987848 (E_RNA) where: Base-Base interactions energy: -389.648 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.006 local terms energy: -150.727303 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -538.495596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.495596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.495596 (E_RNA) where: Base-Base interactions energy: -382.228 where: short stacking energy: -146.411 Base-Backbone interact. energy: -0.026 local terms energy: -156.241387 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -421.177395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.177395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.177395 (E_RNA) where: Base-Base interactions energy: -290.869 where: short stacking energy: -107.833 Base-Backbone interact. energy: -1.151 local terms energy: -129.157994 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -444.067430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.067430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.067430 (E_RNA) where: Base-Base interactions energy: -308.553 where: short stacking energy: -121.451 Base-Backbone interact. energy: -0.480 local terms energy: -135.033775 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -443.816256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.816256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.816256 (E_RNA) where: Base-Base interactions energy: -310.613 where: short stacking energy: -122.614 Base-Backbone interact. energy: -0.903 local terms energy: -132.301058 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -33.882 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: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -260.754895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.754895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.754895 (E_RNA) where: Base-Base interactions energy: -152.879 where: short stacking energy: -75.170 Base-Backbone interact. energy: -0.014 local terms energy: -107.861613 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -19.175 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: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -133.135642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.135642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.135642 (E_RNA) where: Base-Base interactions energy: -51.106 where: short stacking energy: -34.935 Base-Backbone interact. energy: 1.253 local terms energy: -83.483110 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -567.697293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.697293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.697293 (E_RNA) where: Base-Base interactions energy: -406.590 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.216 local terms energy: -160.890662 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -26.276 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: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -558.082031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.082031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.082031 (E_RNA) where: Base-Base interactions energy: -398.398 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.320 local terms energy: -159.364086 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -548.727687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.727687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.727687 (E_RNA) where: Base-Base interactions energy: -399.145 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.009 local terms energy: -149.573503 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -542.817537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.817537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.817537 (E_RNA) where: Base-Base interactions energy: -396.466 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.044 local terms energy: -146.308225 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -542.061716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.061716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.061716 (E_RNA) where: Base-Base interactions energy: -387.067 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.034 local terms energy: -154.960069 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -19.335 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: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -460.514143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.514143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.514143 (E_RNA) where: Base-Base interactions energy: -319.655 where: short stacking energy: -132.547 Base-Backbone interact. energy: -0.176 local terms energy: -141.695593 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.089 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: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -424.127707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.127707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.127707 (E_RNA) where: Base-Base interactions energy: -294.723 where: short stacking energy: -118.139 Base-Backbone interact. energy: -0.852 local terms energy: -128.552880 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -449.571140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.571140 (E_RNA) where: Base-Base interactions energy: -318.179 where: short stacking energy: -127.023 Base-Backbone interact. energy: -0.092 local terms energy: -131.805470 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -237.888460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.888460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.888460 (E_RNA) where: Base-Base interactions energy: -133.198 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.160 local terms energy: -104.530311 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -10.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -125.769055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.769055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.769055 (E_RNA) where: Base-Base interactions energy: -44.417 where: short stacking energy: -42.637 Base-Backbone interact. energy: -0.085 local terms energy: -81.266984 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: 1.829 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -570.339223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.339223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.339223 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.002 local terms energy: -161.068055 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -560.147386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.147386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.147386 (E_RNA) where: Base-Base interactions energy: -406.803 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.003 local terms energy: -153.341669 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -45.495 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: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -549.976130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.976130 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.472 local terms energy: -154.399679 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.038 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: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -542.363337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.363337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.363337 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -157.020 Base-Backbone interact. energy: 0.341 local terms energy: -151.477503 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -551.377563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.377563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377563 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.008 local terms energy: -155.191819 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -509.637281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.637281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.637281 (E_RNA) where: Base-Base interactions energy: -360.476 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.530 local terms energy: -151.997246 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.565 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: 3.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -477.334689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.334689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.334689 (E_RNA) where: Base-Base interactions energy: -342.721 where: short stacking energy: -130.037 Base-Backbone interact. energy: -0.080 local terms energy: -134.533964 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -33.562 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -406.456975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.456975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.456975 (E_RNA) where: Base-Base interactions energy: -285.074 where: short stacking energy: -104.309 Base-Backbone interact. energy: -1.485 local terms energy: -120.016041 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -262.978401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.978401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.978401 (E_RNA) where: Base-Base interactions energy: -167.207 where: short stacking energy: -73.512 Base-Backbone interact. energy: -0.630 local terms energy: -95.141310 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -125.142766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.142766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.142766 (E_RNA) where: Base-Base interactions energy: -48.438 where: short stacking energy: -38.118 Base-Backbone interact. energy: -0.640 local terms energy: -76.065607 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -11.745 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -562.215655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.215655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.215655 (E_RNA) where: Base-Base interactions energy: -394.514 where: short stacking energy: -156.612 Base-Backbone interact. energy: 2.105 local terms energy: -169.806060 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -551.962918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.962918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.962918 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.001 local terms energy: -148.854965 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.140 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: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -560.982002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.982002 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.002 local terms energy: -160.145004 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -550.478800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.478800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.478800 (E_RNA) where: Base-Base interactions energy: -396.421 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.002 local terms energy: -154.093778 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.388 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: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -542.721675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.721675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.721675 (E_RNA) where: Base-Base interactions energy: -385.205 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.078 local terms energy: -159.281468 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -507.720934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.720934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.720934 (E_RNA) where: Base-Base interactions energy: -364.889 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.001 local terms energy: -146.064190 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -459.024591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.024591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.024591 (E_RNA) where: Base-Base interactions energy: -334.917 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.671 local terms energy: -124.094785 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -375.446002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.446002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.446002 (E_RNA) where: Base-Base interactions energy: -282.136 where: short stacking energy: -106.547 Base-Backbone interact. energy: 1.319 local terms energy: -96.954151 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -259.994805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.994805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.994805 (E_RNA) where: Base-Base interactions energy: -174.335 where: short stacking energy: -78.869 Base-Backbone interact. energy: -0.223 local terms energy: -85.437625 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -13.702 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: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -143.081100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.081100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.081100 (E_RNA) where: Base-Base interactions energy: -58.580 where: short stacking energy: -36.242 Base-Backbone interact. energy: -1.561 local terms energy: -82.940099 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -0.514 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: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -566.291510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.291510 (E_RNA) where: Base-Base interactions energy: -406.773 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.002 local terms energy: -159.516113 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -564.354661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.354661 (E_RNA) where: Base-Base interactions energy: -402.844 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.006 local terms energy: -161.504930 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -552.057470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.057470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.057470 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.157 local terms energy: -146.145037 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -548.951817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.951817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.951817 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.079 local terms energy: -154.811221 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -521.746566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.746566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.746566 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -145.241 Base-Backbone interact. energy: -0.302 local terms energy: -146.153838 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -530.664970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.664970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.664970 (E_RNA) where: Base-Base interactions energy: -370.494 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.631 local terms energy: -159.539973 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -454.362245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.362245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.362245 (E_RNA) where: Base-Base interactions energy: -325.707 where: short stacking energy: -127.947 Base-Backbone interact. energy: 0.312 local terms energy: -128.967349 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -387.129985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.129985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.129985 (E_RNA) where: Base-Base interactions energy: -273.096 where: short stacking energy: -109.762 Base-Backbone interact. energy: -1.607 local terms energy: -112.426970 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -27.383 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: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -262.082772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.082772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.082772 (E_RNA) where: Base-Base interactions energy: -168.435 where: short stacking energy: -68.045 Base-Backbone interact. energy: -0.786 local terms energy: -92.861598 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -7.468 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: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -148.567164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.567164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.567164 (E_RNA) where: Base-Base interactions energy: -80.882 where: short stacking energy: -48.406 Base-Backbone interact. energy: 0.159 local terms energy: -67.844606 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: 8.532 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: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -565.666903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.666903 (E_RNA) where: Base-Base interactions energy: -406.802 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.001 local terms energy: -158.864194 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.274 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: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -569.376052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.376052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.376052 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.025 local terms energy: -161.041281 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -549.137905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.137905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.137905 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.005 local terms energy: -157.103400 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -544.608882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.608882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.608882 (E_RNA) where: Base-Base interactions energy: -389.479 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.009 local terms energy: -155.121348 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -521.974755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.974755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.974755 (E_RNA) where: Base-Base interactions energy: -376.970 where: short stacking energy: -143.477 Base-Backbone interact. energy: -0.342 local terms energy: -144.662700 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -546.556602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.556602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556602 (E_RNA) where: Base-Base interactions energy: -390.756 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.454 local terms energy: -155.346415 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -47.851 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -462.079613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.079613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.079613 (E_RNA) where: Base-Base interactions energy: -334.555 where: short stacking energy: -123.781 Base-Backbone interact. energy: 2.647 local terms energy: -130.172120 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -406.929833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.929833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.929833 (E_RNA) where: Base-Base interactions energy: -286.464 where: short stacking energy: -109.868 Base-Backbone interact. energy: -2.416 local terms energy: -118.050147 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -27.431 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: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -262.672108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.672108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.672108 (E_RNA) where: Base-Base interactions energy: -159.050 where: short stacking energy: -69.823 Base-Backbone interact. energy: 0.179 local terms energy: -103.801643 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -11.295 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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -142.817773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.817773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.817773 (E_RNA) where: Base-Base interactions energy: -66.534 where: short stacking energy: -39.572 Base-Backbone interact. energy: -1.453 local terms energy: -74.831474 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: 1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -570.478666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.478666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.478666 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -156.879 Base-Backbone interact. energy: 0.755 local terms energy: -163.344341 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -561.534230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.534230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.534230 (E_RNA) where: Base-Base interactions energy: -397.782 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.295 local terms energy: -163.457585 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -561.289077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.289077 (E_RNA) where: Base-Base interactions energy: -394.004 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.122 local terms energy: -167.326695 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -544.453222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.453222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.453222 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.001 local terms energy: -146.334961 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -548.771735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.771735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.771735 (E_RNA) where: Base-Base interactions energy: -390.801 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.013 local terms energy: -157.958178 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -22.556 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: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -511.305151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.305151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.305151 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.324 local terms energy: -136.363203 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -465.471450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.471450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.471450 (E_RNA) where: Base-Base interactions energy: -345.572 where: short stacking energy: -132.040 Base-Backbone interact. energy: -0.336 local terms energy: -119.563488 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -3.629 tors. eta vs tors. theta energy: -33.726 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: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -407.291727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.291727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.291727 (E_RNA) where: Base-Base interactions energy: -280.867 where: short stacking energy: -106.832 Base-Backbone interact. energy: -2.112 local terms energy: -124.319147 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -231.480186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.480186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.480186 (E_RNA) where: Base-Base interactions energy: -152.543 where: short stacking energy: -56.781 Base-Backbone interact. energy: -0.222 local terms energy: -79.013347 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -120.891984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.891984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.891984 (E_RNA) where: Base-Base interactions energy: -57.264 where: short stacking energy: -43.871 Base-Backbone interact. energy: 0.945 local terms energy: -66.969084 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: 5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -563.912040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.912040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.912040 (E_RNA) where: Base-Base interactions energy: -400.993 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.018 local terms energy: -163.473324 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -568.043568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.043568 (E_RNA) where: Base-Base interactions energy: -409.981 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.001 local terms energy: -158.061142 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.026 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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -544.806755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.806755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.806755 (E_RNA) where: Base-Base interactions energy: -392.657 where: short stacking energy: -151.225 Base-Backbone interact. energy: -0.556 local terms energy: -151.594466 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -547.695728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.695728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.695728 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -156.200 Base-Backbone interact. energy: -0.001 local terms energy: -158.487887 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -26.805 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: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -530.847324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.847324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.847324 (E_RNA) where: Base-Base interactions energy: -375.793 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.118 local terms energy: -154.935608 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -509.076790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.076790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.076790 (E_RNA) where: Base-Base interactions energy: -379.138 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.241 local terms energy: -129.697887 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -456.630245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.630245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.630245 (E_RNA) where: Base-Base interactions energy: -337.981 where: short stacking energy: -133.528 Base-Backbone interact. energy: -0.070 local terms energy: -118.578855 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -416.300909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.300909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.300909 (E_RNA) where: Base-Base interactions energy: -291.439 where: short stacking energy: -121.818 Base-Backbone interact. energy: -1.884 local terms energy: -122.978146 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -268.967610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.967610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.967610 (E_RNA) where: Base-Base interactions energy: -177.321 where: short stacking energy: -80.293 Base-Backbone interact. energy: 0.089 local terms energy: -91.735931 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -132.118170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.118170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.118170 (E_RNA) where: Base-Base interactions energy: -43.999 where: short stacking energy: -33.772 Base-Backbone interact. energy: 0.059 local terms energy: -88.353738 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -578.045676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.045676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045676 (E_RNA) where: Base-Base interactions energy: -406.738 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.005 local terms energy: -171.303393 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -558.995533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.995533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.995533 (E_RNA) where: Base-Base interactions energy: -398.491 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.029 local terms energy: -160.768871 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -23.018 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: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -556.641092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.641092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641092 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.004 local terms energy: -161.106148 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -539.261933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.261933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.261933 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.001 local terms energy: -148.404907 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -21.354 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: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -530.713732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.713732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.713732 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.001 local terms energy: -150.338629 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -518.821258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.821258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.821258 (E_RNA) where: Base-Base interactions energy: -377.051 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.108 local terms energy: -141.661687 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -422.283353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.283353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.283353 (E_RNA) where: Base-Base interactions energy: -298.305 where: short stacking energy: -111.487 Base-Backbone interact. energy: -2.739 local terms energy: -121.473550 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -468.762893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.762893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.762893 (E_RNA) where: Base-Base interactions energy: -342.201 where: short stacking energy: -126.208 Base-Backbone interact. energy: 1.494 local terms energy: -128.055829 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -267.016146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.016146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.016146 (E_RNA) where: Base-Base interactions energy: -165.983 where: short stacking energy: -86.356 Base-Backbone interact. energy: -0.577 local terms energy: -100.456621 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -19.717 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: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -132.942465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.942465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.942465 (E_RNA) where: Base-Base interactions energy: -43.386 where: short stacking energy: -36.465 Base-Backbone interact. energy: -0.359 local terms energy: -89.197201 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: 4.484 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: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -570.841224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.841224 (E_RNA) where: Base-Base interactions energy: -411.540 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.001 local terms energy: -159.299799 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -53.045 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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -563.493145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.493145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.493145 (E_RNA) where: Base-Base interactions energy: -400.353 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.005 local terms energy: -163.269509 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -23.936 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: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -546.308203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.308203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.308203 (E_RNA) where: Base-Base interactions energy: -389.341 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.578 local terms energy: -156.402650 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.749 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: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -544.621644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.621644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.621644 (E_RNA) where: Base-Base interactions energy: -391.534 where: short stacking energy: -151.888 Base-Backbone interact. energy: 0.433 local terms energy: -153.978623 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -533.330906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.330906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.330906 (E_RNA) where: Base-Base interactions energy: -382.696 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.056 local terms energy: -150.578750 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -522.911184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.911184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.911184 (E_RNA) where: Base-Base interactions energy: -383.028 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.185 local terms energy: -139.697722 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -415.616160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.616160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.616160 (E_RNA) where: Base-Base interactions energy: -289.651 where: short stacking energy: -110.699 Base-Backbone interact. energy: -1.292 local terms energy: -124.673063 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -464.302687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.302687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.302687 (E_RNA) where: Base-Base interactions energy: -336.413 where: short stacking energy: -130.139 Base-Backbone interact. energy: -0.257 local terms energy: -128.638275 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -272.044278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.044278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.044278 (E_RNA) where: Base-Base interactions energy: -177.341 where: short stacking energy: -65.820 Base-Backbone interact. energy: 0.240 local terms energy: -94.942811 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -132.243518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.243518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.243518 (E_RNA) where: Base-Base interactions energy: -59.565 where: short stacking energy: -38.857 Base-Backbone interact. energy: -0.246 local terms energy: -72.431694 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: 6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -579.832794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.832794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.832794 (E_RNA) where: Base-Base interactions energy: -409.087 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.001 local terms energy: -171.787077 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -563.501157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.501157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.501157 (E_RNA) where: Base-Base interactions energy: -416.619 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.126 local terms energy: -146.756307 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -552.393618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.393618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.393618 (E_RNA) where: Base-Base interactions energy: -386.647 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.365 local terms energy: -165.381151 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -24.761 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: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -543.788938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.788938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.788938 (E_RNA) where: Base-Base interactions energy: -399.960 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.133 local terms energy: -143.696145 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -12.570 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: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -539.282490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.282490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.282490 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.575 local terms energy: -155.029682 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -534.121460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.121460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.121460 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -149.410 Base-Backbone interact. energy: -0.001 local terms energy: -152.209343 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -435.629540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.629540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.629540 (E_RNA) where: Base-Base interactions energy: -314.163 where: short stacking energy: -118.532 Base-Backbone interact. energy: -0.111 local terms energy: -121.507653 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -395.203525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.203525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.203525 (E_RNA) where: Base-Base interactions energy: -266.488 where: short stacking energy: -109.693 Base-Backbone interact. energy: -0.480 local terms energy: -128.235350 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -155.617072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.617072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.617072 (E_RNA) where: Base-Base interactions energy: -69.115 where: short stacking energy: -44.714 Base-Backbone interact. energy: -0.174 local terms energy: -86.342722 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: 1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -283.747381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.747381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.747381 (E_RNA) where: Base-Base interactions energy: -188.809 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.305 local terms energy: -94.633430 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -567.873342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.873342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873342 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.001 local terms energy: -164.015472 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -569.774399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.774399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.774399 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.041 local terms energy: -171.039746 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -550.323750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.323750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.323750 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.046 local terms energy: -157.394425 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -549.938481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.938481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.938481 (E_RNA) where: Base-Base interactions energy: -386.566 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.208 local terms energy: -163.164406 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -540.451904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.451904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.451904 (E_RNA) where: Base-Base interactions energy: -389.825 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.002 local terms energy: -150.624907 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -539.261372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.261372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.261372 (E_RNA) where: Base-Base interactions energy: -392.502 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.006 local terms energy: -146.883953 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -426.219777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.219777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.219777 (E_RNA) where: Base-Base interactions energy: -294.066 where: short stacking energy: -112.928 Base-Backbone interact. energy: -1.641 local terms energy: -131.202113 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -384.247897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.247897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.247897 (E_RNA) where: Base-Base interactions energy: -263.927 where: short stacking energy: -94.608 Base-Backbone interact. energy: -1.588 local terms energy: -118.732707 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -174.118846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.118846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.118846 (E_RNA) where: Base-Base interactions energy: -80.340 where: short stacking energy: -53.864 Base-Backbone interact. energy: -0.345 local terms energy: -93.460039 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -316.505465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.505465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.505465 (E_RNA) where: Base-Base interactions energy: -216.049 where: short stacking energy: -72.836 Base-Backbone interact. energy: -1.253 local terms energy: -99.202579 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -569.745495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.745495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.745495 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.002 local terms energy: -167.440252 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -548.513244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.513244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.513244 (E_RNA) where: Base-Base interactions energy: -401.924 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.456 local terms energy: -146.132639 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -19.637 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: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -558.677540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.677540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677540 (E_RNA) where: Base-Base interactions energy: -403.427 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.003 local terms energy: -155.247448 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -22.441 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: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -538.420412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.420412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.420412 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -149.112 Base-Backbone interact. energy: -0.105 local terms energy: -151.183364 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -537.448489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.448489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.448489 (E_RNA) where: Base-Base interactions energy: -377.939 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.075 local terms energy: -160.210829 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -522.272551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.272551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.272551 (E_RNA) where: Base-Base interactions energy: -379.837 where: short stacking energy: -145.819 Base-Backbone interact. energy: -0.231 local terms energy: -142.205138 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -441.020376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.020376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.020376 (E_RNA) where: Base-Base interactions energy: -319.741 where: short stacking energy: -122.073 Base-Backbone interact. energy: -0.270 local terms energy: -121.009386 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -357.254382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.254382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.254382 (E_RNA) where: Base-Base interactions energy: -240.657 where: short stacking energy: -88.974 Base-Backbone interact. energy: -1.212 local terms energy: -116.512879 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -341.129355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.129355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.129355 (E_RNA) where: Base-Base interactions energy: -241.331 where: short stacking energy: -89.561 Base-Backbone interact. energy: -0.496 local terms energy: -99.301810 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -16.246 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: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -131.267424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.267424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.267424 (E_RNA) where: Base-Base interactions energy: -59.449 where: short stacking energy: -35.301 Base-Backbone interact. energy: -0.359 local terms energy: -71.536058 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: 1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -569.094430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.094430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.094430 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.001 local terms energy: -161.588765 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -561.719664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.719664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.719664 (E_RNA) where: Base-Base interactions energy: -398.831 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.085 local terms energy: -162.874081 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.818 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: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -563.425983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.425983 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.396 local terms energy: -164.933096 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -25.594 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: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -551.454706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.454706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.454706 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.002 local terms energy: -161.842013 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -530.212250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.212250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.212250 (E_RNA) where: Base-Base interactions energy: -383.443 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.008 local terms energy: -147.052527 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -16.589 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: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -528.590323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.590323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.590323 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -145.568 Base-Backbone interact. energy: -0.040 local terms energy: -154.978495 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -26.314 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: 2.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -440.655956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.655956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.655956 (E_RNA) where: Base-Base interactions energy: -314.794 where: short stacking energy: -132.265 Base-Backbone interact. energy: 1.624 local terms energy: -127.485624 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -372.187402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.187402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.187402 (E_RNA) where: Base-Base interactions energy: -267.982 where: short stacking energy: -95.814 Base-Backbone interact. energy: -0.354 local terms energy: -107.003096 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -370.303622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.303622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.303622 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.415 local terms energy: -109.798145 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -188.138892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.138892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.138892 (E_RNA) where: Base-Base interactions energy: -106.009 where: short stacking energy: -50.533 Base-Backbone interact. energy: 0.448 local terms energy: -82.577603 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -3.226 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: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -576.119134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.119134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.119134 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.006 local terms energy: -167.582070 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -558.667190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.667190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.667190 (E_RNA) where: Base-Base interactions energy: -402.003 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.003 local terms energy: -156.840321 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -547.936727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.936727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.936727 (E_RNA) where: Base-Base interactions energy: -388.747 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.015 local terms energy: -159.174352 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -24.349 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: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -544.655705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.655705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.655705 (E_RNA) where: Base-Base interactions energy: -391.620 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.137 local terms energy: -152.899164 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -540.766013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.766013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.766013 (E_RNA) where: Base-Base interactions energy: -395.172 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.001 local terms energy: -145.592691 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -533.150019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.150019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.150019 (E_RNA) where: Base-Base interactions energy: -385.354 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.002 local terms energy: -147.900403 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -443.002951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.002951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.002951 (E_RNA) where: Base-Base interactions energy: -324.260 where: short stacking energy: -124.857 Base-Backbone interact. energy: 0.328 local terms energy: -119.070729 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -30.740 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: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -348.723149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.723149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.723149 (E_RNA) where: Base-Base interactions energy: -233.422 where: short stacking energy: -98.189 Base-Backbone interact. energy: -0.343 local terms energy: -114.958005 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -20.391 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: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -361.975109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.975109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.975109 (E_RNA) where: Base-Base interactions energy: -256.267 where: short stacking energy: -99.455 Base-Backbone interact. energy: 0.154 local terms energy: -105.862747 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -175.819439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.819439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.819439 (E_RNA) where: Base-Base interactions energy: -101.440 where: short stacking energy: -41.371 Base-Backbone interact. energy: -0.629 local terms energy: -73.750300 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -569.712763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.712763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.712763 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.290 local terms energy: -159.275542 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -557.567459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567459 (E_RNA) where: Base-Base interactions energy: -404.421 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.003 local terms energy: -153.999054 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -558.365674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.365674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.365674 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.600 local terms energy: -159.139692 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.298 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: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -545.078563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.078563 (E_RNA) where: Base-Base interactions energy: -389.888 where: short stacking energy: -155.741 Base-Backbone interact. energy: 0.184 local terms energy: -155.375013 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.525 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: 471 Temperature: 1.100000 Total energy: -550.050100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.050100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050100 (E_RNA) where: Base-Base interactions energy: -399.229 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.027 local terms energy: -151.104611 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -533.080191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.080191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.080191 (E_RNA) where: Base-Base interactions energy: -385.449 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.295 local terms energy: -147.336839 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -426.770928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.770928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.770928 (E_RNA) where: Base-Base interactions energy: -298.486 where: short stacking energy: -123.229 Base-Backbone interact. energy: 1.170 local terms energy: -129.454802 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -29.822 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -394.675404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.675404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.675404 (E_RNA) where: Base-Base interactions energy: -276.887 where: short stacking energy: -110.494 Base-Backbone interact. energy: -1.053 local terms energy: -116.736043 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -293.984835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.984835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.984835 (E_RNA) where: Base-Base interactions energy: -188.953 where: short stacking energy: -76.945 Base-Backbone interact. energy: 2.435 local terms energy: -107.520582 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -173.253212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.253212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.253212 (E_RNA) where: Base-Base interactions energy: -92.383 where: short stacking energy: -32.421 Base-Backbone interact. energy: -0.667 local terms energy: -80.202813 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -564.598303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.598303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.598303 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.558 local terms energy: -167.294458 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -559.942648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.942648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.942648 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.002 local terms energy: -167.187373 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -550.028565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.028565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.028565 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.008 local terms energy: -149.740118 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -535.688508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.688508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.688508 (E_RNA) where: Base-Base interactions energy: -387.211 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.615 local terms energy: -148.611770 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -550.634006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.634006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.634006 (E_RNA) where: Base-Base interactions energy: -403.907 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.002 local terms energy: -146.724620 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -24.498 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: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -521.223521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.223521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.223521 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.002 local terms energy: -138.959912 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -419.876562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.876562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.876562 (E_RNA) where: Base-Base interactions energy: -297.805 where: short stacking energy: -114.907 Base-Backbone interact. energy: -0.367 local terms energy: -121.704148 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -25.994 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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -405.575393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.575393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.575393 (E_RNA) where: Base-Base interactions energy: -288.068 where: short stacking energy: -109.492 Base-Backbone interact. energy: -0.326 local terms energy: -117.181434 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -31.613 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: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -304.845889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.845889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.845889 (E_RNA) where: Base-Base interactions energy: -203.362 where: short stacking energy: -88.746 Base-Backbone interact. energy: -0.241 local terms energy: -101.242914 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -161.855513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.855513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.855513 (E_RNA) where: Base-Base interactions energy: -70.830 where: short stacking energy: -37.907 Base-Backbone interact. energy: -2.336 local terms energy: -88.688863 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -3.055 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: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -560.945797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.945797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.945797 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.003 local terms energy: -161.938124 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -565.070722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.070722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.070722 (E_RNA) where: Base-Base interactions energy: -400.139 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.001 local terms energy: -165.269457 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -27.965 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: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -544.814829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.814829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.814829 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -150.596 Base-Backbone interact. energy: -0.001 local terms energy: -155.623217 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -535.885798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.885798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.885798 (E_RNA) where: Base-Base interactions energy: -383.608 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.008 local terms energy: -152.269307 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -532.293324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.293324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.293324 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.009 local terms energy: -151.339879 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -519.089095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.089095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.089095 (E_RNA) where: Base-Base interactions energy: -377.621 where: short stacking energy: -140.232 Base-Backbone interact. energy: -0.006 local terms energy: -141.462766 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -418.049739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.049739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.049739 (E_RNA) where: Base-Base interactions energy: -292.040 where: short stacking energy: -114.726 Base-Backbone interact. energy: -1.811 local terms energy: -124.198409 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -17.379 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: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -387.949094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.949094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.949094 (E_RNA) where: Base-Base interactions energy: -285.307 where: short stacking energy: -109.562 Base-Backbone interact. energy: 1.669 local terms energy: -104.310951 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -294.099971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.099971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.099971 (E_RNA) where: Base-Base interactions energy: -184.918 where: short stacking energy: -77.197 Base-Backbone interact. energy: 0.798 local terms energy: -109.979968 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -197.118882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.118882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.118882 (E_RNA) where: Base-Base interactions energy: -117.883 where: short stacking energy: -52.645 Base-Backbone interact. energy: 0.702 local terms energy: -79.938497 where: bonds (distance) C4'-P energy: -6.209 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -4.878 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: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -573.170614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.170614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.170614 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.001 local terms energy: -156.301330 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -51.120 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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -559.278876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.278876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.278876 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.414 local terms energy: -164.995030 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -25.566 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: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -543.922060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.922060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.922060 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.003 local terms energy: -150.528003 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -528.061080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.061080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.061080 (E_RNA) where: Base-Base interactions energy: -375.695 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.467 local terms energy: -151.898480 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -521.251475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.251475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.251475 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.007 local terms energy: -140.307408 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -509.843021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.843021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.843021 (E_RNA) where: Base-Base interactions energy: -365.575 where: short stacking energy: -138.857 Base-Backbone interact. energy: -0.009 local terms energy: -144.258905 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -444.199573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.199573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.199573 (E_RNA) where: Base-Base interactions energy: -320.674 where: short stacking energy: -111.102 Base-Backbone interact. energy: -1.523 local terms energy: -122.002563 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -28.131 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: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -407.456491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.456491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.456491 (E_RNA) where: Base-Base interactions energy: -286.807 where: short stacking energy: -109.277 Base-Backbone interact. energy: 0.487 local terms energy: -121.136014 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -280.103895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.103895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.103895 (E_RNA) where: Base-Base interactions energy: -191.292 where: short stacking energy: -79.940 Base-Backbone interact. energy: -0.586 local terms energy: -88.225891 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -209.699314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.699314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.699314 (E_RNA) where: Base-Base interactions energy: -118.755 where: short stacking energy: -68.199 Base-Backbone interact. energy: -0.965 local terms energy: -91.005802 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -571.110480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.110480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.110480 (E_RNA) where: Base-Base interactions energy: -412.742 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.002 local terms energy: -159.314189 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -557.477171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.477171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.477171 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.004 local terms energy: -150.728670 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -553.464794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.464794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.464794 (E_RNA) where: Base-Base interactions energy: -391.680 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.022 local terms energy: -161.762669 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.213 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: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -536.123566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.123566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.123566 (E_RNA) where: Base-Base interactions energy: -386.388 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.002 local terms energy: -149.733260 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -535.161821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.161821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.161821 (E_RNA) where: Base-Base interactions energy: -386.042 where: short stacking energy: -150.513 Base-Backbone interact. energy: -0.009 local terms energy: -149.110707 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -26.381 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: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -449.021626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.021626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.021626 (E_RNA) where: Base-Base interactions energy: -324.128 where: short stacking energy: -123.694 Base-Backbone interact. energy: -0.465 local terms energy: -124.428653 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -527.762635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.762635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.762635 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.002 local terms energy: -140.137294 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -402.176435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.176435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.176435 (E_RNA) where: Base-Base interactions energy: -288.683 where: short stacking energy: -104.036 Base-Backbone interact. energy: 2.743 local terms energy: -116.956388 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -254.731769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.731769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.731769 (E_RNA) where: Base-Base interactions energy: -159.738 where: short stacking energy: -68.360 Base-Backbone interact. energy: -0.192 local terms energy: -94.801300 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -10.958 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: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -171.693500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.693500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.693500 (E_RNA) where: Base-Base interactions energy: -85.155 where: short stacking energy: -44.359 Base-Backbone interact. energy: -0.278 local terms energy: -86.260805 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -565.311979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.311979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311979 (E_RNA) where: Base-Base interactions energy: -396.947 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.055 local terms energy: -168.309741 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -569.443284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.443284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.443284 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.589 local terms energy: -160.895591 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.575 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: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -546.195183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.195183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.195183 (E_RNA) where: Base-Base interactions energy: -384.841 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.035 local terms energy: -161.319240 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -555.990127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.990127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.990127 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.000 local terms energy: -161.563582 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.815 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: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -534.237535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.237535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.237535 (E_RNA) where: Base-Base interactions energy: -377.774 where: short stacking energy: -143.667 Base-Backbone interact. energy: -0.004 local terms energy: -156.502095 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -20.623 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: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -471.431203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.431203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.431203 (E_RNA) where: Base-Base interactions energy: -343.552 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.318 local terms energy: -127.561552 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -525.095451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.095451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.095451 (E_RNA) where: Base-Base interactions energy: -369.277 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.004 local terms energy: -155.815038 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -45.224 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: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -379.162117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.162117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.162117 (E_RNA) where: Base-Base interactions energy: -258.520 where: short stacking energy: -97.289 Base-Backbone interact. energy: 0.322 local terms energy: -120.964160 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -24.758 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: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -255.530996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.530996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.530996 (E_RNA) where: Base-Base interactions energy: -147.237 where: short stacking energy: -64.165 Base-Backbone interact. energy: 1.137 local terms energy: -109.431195 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -133.414680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.414680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.414680 (E_RNA) where: Base-Base interactions energy: -46.197 where: short stacking energy: -35.251 Base-Backbone interact. energy: -0.276 local terms energy: -89.046131 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -565.837817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.837817 (E_RNA) where: Base-Base interactions energy: -403.893 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.006 local terms energy: -161.938287 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -563.897564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.897564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.897564 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.002 local terms energy: -165.989642 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -552.241458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.241458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.241458 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.002 local terms energy: -155.029577 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -552.934374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.934374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.934374 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.000 local terms energy: -162.940261 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -539.064620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.064620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.064620 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.123 local terms energy: -149.125379 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -525.865715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.865715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.865715 (E_RNA) where: Base-Base interactions energy: -381.956 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.415 local terms energy: -143.494685 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -440.219108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.219108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.219108 (E_RNA) where: Base-Base interactions energy: -319.372 where: short stacking energy: -120.609 Base-Backbone interact. energy: -0.425 local terms energy: -120.422038 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -378.116923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.116923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.116923 (E_RNA) where: Base-Base interactions energy: -271.847 where: short stacking energy: -97.833 Base-Backbone interact. energy: -0.134 local terms energy: -106.136284 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -238.409008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.409008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.409008 (E_RNA) where: Base-Base interactions energy: -138.283 where: short stacking energy: -60.363 Base-Backbone interact. energy: -1.243 local terms energy: -98.883552 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -132.591219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.591219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.591219 (E_RNA) where: Base-Base interactions energy: -50.339 where: short stacking energy: -36.117 Base-Backbone interact. energy: -0.676 local terms energy: -82.600397 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: 3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -566.337854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.337854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.337854 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -161.159 Base-Backbone interact. energy: 0.067 local terms energy: -159.623908 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -562.713744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.713744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.713744 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.001 local terms energy: -165.595870 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -558.756451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.756451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.756451 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.488 local terms energy: -156.336729 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -547.066217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.066217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.066217 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.024 local terms energy: -160.188179 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.205 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: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -539.043526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.043526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.043526 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -147.304 Base-Backbone interact. energy: 0.248 local terms energy: -150.638798 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -530.014386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.014386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.014386 (E_RNA) where: Base-Base interactions energy: -365.527 where: short stacking energy: -145.639 Base-Backbone interact. energy: -0.311 local terms energy: -164.176455 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -450.472487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.472487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.472487 (E_RNA) where: Base-Base interactions energy: -340.491 where: short stacking energy: -127.861 Base-Backbone interact. energy: -1.504 local terms energy: -108.477680 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -341.438356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.438356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.438356 (E_RNA) where: Base-Base interactions energy: -228.050 where: short stacking energy: -92.896 Base-Backbone interact. energy: -0.384 local terms energy: -113.005153 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -248.307070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.307070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.307070 (E_RNA) where: Base-Base interactions energy: -147.575 where: short stacking energy: -65.241 Base-Backbone interact. energy: -0.270 local terms energy: -100.461361 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -145.461965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.461965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.461965 (E_RNA) where: Base-Base interactions energy: -51.455 where: short stacking energy: -30.662 Base-Backbone interact. energy: 0.701 local terms energy: -94.769452 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: 0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -577.287586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.287586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.287586 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.024 local terms energy: -164.176621 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -27.067 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: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -561.128859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.128859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.128859 (E_RNA) where: Base-Base interactions energy: -401.449 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.678313 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -52.206 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: 479 Temperature: 1.000000 Total energy: -543.163218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.163218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.163218 (E_RNA) where: Base-Base interactions energy: -396.037 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.001 local terms energy: -147.124306 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -21.718 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: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -542.195202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.195202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.195202 (E_RNA) where: Base-Base interactions energy: -386.839 where: short stacking energy: -149.758 Base-Backbone interact. energy: 1.127 local terms energy: -156.482854 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -527.230512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.230512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.230512 (E_RNA) where: Base-Base interactions energy: -382.251 where: short stacking energy: -147.481 Base-Backbone interact. energy: 0.066 local terms energy: -150.778274 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -518.751335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.751335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.751335 (E_RNA) where: Base-Base interactions energy: -371.093 where: short stacking energy: -144.271 Base-Backbone interact. energy: -0.106 local terms energy: -147.552299 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -449.899349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.899349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.899349 (E_RNA) where: Base-Base interactions energy: -312.362 where: short stacking energy: -124.655 Base-Backbone interact. energy: 1.282 local terms energy: -138.819328 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -350.993314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.993314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.993314 (E_RNA) where: Base-Base interactions energy: -235.187 where: short stacking energy: -109.715 Base-Backbone interact. energy: -0.596 local terms energy: -115.209976 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -31.698 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: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -285.060516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.060516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.060516 (E_RNA) where: Base-Base interactions energy: -175.950 where: short stacking energy: -84.597 Base-Backbone interact. energy: -0.223 local terms energy: -108.886740 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -115.145201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.145201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.145201 (E_RNA) where: Base-Base interactions energy: -42.066 where: short stacking energy: -32.789 Base-Backbone interact. energy: 0.814 local terms energy: -76.206172 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: 5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -570.653078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.653078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653078 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.007 local terms energy: -166.609955 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -24.842 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: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -559.481677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.481677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.481677 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.076 local terms energy: -155.707007 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -557.775640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.775640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.775640 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.008 local terms energy: -154.926928 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -539.163421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.163421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163421 (E_RNA) where: Base-Base interactions energy: -393.580 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.090 local terms energy: -146.244816 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -546.666421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.666421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.666421 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.323 local terms energy: -151.228593 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -516.603959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.603959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.603959 (E_RNA) where: Base-Base interactions energy: -378.328 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.218 local terms energy: -138.057522 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -455.650424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.650424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.650424 (E_RNA) where: Base-Base interactions energy: -335.853 where: short stacking energy: -130.164 Base-Backbone interact. energy: 2.618 local terms energy: -122.415038 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -328.831201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.831201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.831201 (E_RNA) where: Base-Base interactions energy: -222.378 where: short stacking energy: -90.473 Base-Backbone interact. energy: -0.476 local terms energy: -105.977208 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -28.425 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: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -289.493526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.493526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.493526 (E_RNA) where: Base-Base interactions energy: -192.109 where: short stacking energy: -83.308 Base-Backbone interact. energy: -0.440 local terms energy: -96.943952 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -18.544 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: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -130.581815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.581815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.581815 (E_RNA) where: Base-Base interactions energy: -43.037 where: short stacking energy: -38.411 Base-Backbone interact. energy: -0.330 local terms energy: -87.214866 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -20.292 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: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -569.986685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.986685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.986685 (E_RNA) where: Base-Base interactions energy: -404.486 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.002 local terms energy: -165.498306 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -573.953210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.953210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.953210 (E_RNA) where: Base-Base interactions energy: -409.233 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.053 local terms energy: -164.976681 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -557.284925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.284925 (E_RNA) where: Base-Base interactions energy: -400.028 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.011 local terms energy: -157.245308 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -540.727187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.727187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.727187 (E_RNA) where: Base-Base interactions energy: -390.762 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.368 local terms energy: -149.597358 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -536.453532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.453532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.453532 (E_RNA) where: Base-Base interactions energy: -389.781 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.214 local terms energy: -146.458547 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -534.371225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.371225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.371225 (E_RNA) where: Base-Base interactions energy: -391.694 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.284 local terms energy: -142.393337 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -443.505377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.505377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.505377 (E_RNA) where: Base-Base interactions energy: -316.447 where: short stacking energy: -116.185 Base-Backbone interact. energy: 1.258 local terms energy: -128.316656 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -291.843454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.843454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.843454 (E_RNA) where: Base-Base interactions energy: -188.559 where: short stacking energy: -77.220 Base-Backbone interact. energy: 0.612 local terms energy: -103.896976 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -13.257 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: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -315.856814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.856814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.856814 (E_RNA) where: Base-Base interactions energy: -218.289 where: short stacking energy: -93.118 Base-Backbone interact. energy: 1.215 local terms energy: -98.783251 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -22.161 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: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -142.026348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.026348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.026348 (E_RNA) where: Base-Base interactions energy: -48.255 where: short stacking energy: -42.492 Base-Backbone interact. energy: 3.895 local terms energy: -97.666734 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -565.450596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.450596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.450596 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.002 local terms energy: -153.409607 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -554.370525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.370525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.370525 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.006 local terms energy: -150.389562 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.046 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: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -549.591907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.591907 (E_RNA) where: Base-Base interactions energy: -392.448 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.018 local terms energy: -157.125762 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -23.023 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -550.695026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.695026 (E_RNA) where: Base-Base interactions energy: -387.742 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.003 local terms energy: -162.950250 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -543.236873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.236873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.236873 (E_RNA) where: Base-Base interactions energy: -393.334 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.002 local terms energy: -149.900821 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -17.826 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: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -516.447704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.447704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.447704 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.019 local terms energy: -145.517475 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -42.839 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: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -422.238455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.238455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.238455 (E_RNA) where: Base-Base interactions energy: -307.581 where: short stacking energy: -117.223 Base-Backbone interact. energy: -0.307 local terms energy: -114.349913 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -338.403178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.403178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.403178 (E_RNA) where: Base-Base interactions energy: -228.682 where: short stacking energy: -108.650 Base-Backbone interact. energy: -0.275 local terms energy: -109.446329 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -322.770881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.770881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.770881 (E_RNA) where: Base-Base interactions energy: -215.642 where: short stacking energy: -85.879 Base-Backbone interact. energy: 3.640 local terms energy: -110.768686 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -121.272241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.272241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.272241 (E_RNA) where: Base-Base interactions energy: -41.129 where: short stacking energy: -24.902 Base-Backbone interact. energy: -0.638 local terms energy: -79.504613 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: 1.858 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: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -575.391668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.391668 (E_RNA) where: Base-Base interactions energy: -401.745 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.829 local terms energy: -172.817961 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -558.576156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.576156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.576156 (E_RNA) where: Base-Base interactions energy: -397.657 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.081 local terms energy: -161.303328 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -557.903814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.903814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.903814 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.123 local terms energy: -159.145335 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -24.144 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: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -557.625403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.625403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.625403 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -158.574 Base-Backbone interact. energy: 0.278 local terms energy: -157.516527 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.642 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: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -542.573074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.573074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.573074 (E_RNA) where: Base-Base interactions energy: -390.167 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.002 local terms energy: -152.634735 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -25.367 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: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -529.092862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.092862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092862 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.303 local terms energy: -142.050208 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -16.191 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: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -422.956409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.956409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.956409 (E_RNA) where: Base-Base interactions energy: -298.732 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.438 local terms energy: -123.785903 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -360.396428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.396428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.396428 (E_RNA) where: Base-Base interactions energy: -236.082 where: short stacking energy: -101.715 Base-Backbone interact. energy: -0.856 local terms energy: -123.458665 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -26.759 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: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -320.585611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.585611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.585611 (E_RNA) where: Base-Base interactions energy: -208.702 where: short stacking energy: -91.422 Base-Backbone interact. energy: -0.397 local terms energy: -111.486712 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -143.771415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.771415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.771415 (E_RNA) where: Base-Base interactions energy: -64.852 where: short stacking energy: -38.976 Base-Backbone interact. energy: -0.686 local terms energy: -78.233880 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -576.962877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.962877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.962877 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.000 local terms energy: -172.368229 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -563.876573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.876573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.876573 (E_RNA) where: Base-Base interactions energy: -399.828 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.208 local terms energy: -163.840624 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -545.604546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604546 (E_RNA) where: Base-Base interactions energy: -392.760 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.090 local terms energy: -152.754805 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -533.682157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.682157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.682157 (E_RNA) where: Base-Base interactions energy: -374.235 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.008 local terms energy: -159.439173 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -527.132079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.132079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.132079 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -145.729 Base-Backbone interact. energy: -0.003 local terms energy: -147.762749 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -532.128943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.128943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.128943 (E_RNA) where: Base-Base interactions energy: -390.300 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.578 local terms energy: -141.281393 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -421.363263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.363263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.363263 (E_RNA) where: Base-Base interactions energy: -305.756 where: short stacking energy: -111.923 Base-Backbone interact. energy: -0.644 local terms energy: -114.963176 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -28.483 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: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -342.076712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.076712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.076712 (E_RNA) where: Base-Base interactions energy: -226.882 where: short stacking energy: -101.200 Base-Backbone interact. energy: -0.436 local terms energy: -114.759525 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -324.464669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.464669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.464669 (E_RNA) where: Base-Base interactions energy: -209.369 where: short stacking energy: -88.593 Base-Backbone interact. energy: -0.210 local terms energy: -114.885682 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -169.587582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.587582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.587582 (E_RNA) where: Base-Base interactions energy: -81.743 where: short stacking energy: -47.744 Base-Backbone interact. energy: -0.231 local terms energy: -87.614188 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -564.183669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.183669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.183669 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.006 local terms energy: -159.802292 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -575.352379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.352379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.352379 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.001 local terms energy: -168.732368 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -542.974825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.974825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.974825 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -149.822 Base-Backbone interact. energy: -0.003 local terms energy: -153.609059 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -552.200101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.200101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.200101 (E_RNA) where: Base-Base interactions energy: -401.315 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.004 local terms energy: -150.880567 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -18.227 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: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -536.850125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.850125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.850125 (E_RNA) where: Base-Base interactions energy: -385.145 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.123 local terms energy: -151.581666 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -535.093643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.093643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.093643 (E_RNA) where: Base-Base interactions energy: -377.326 where: short stacking energy: -142.286 Base-Backbone interact. energy: 0.044 local terms energy: -158.101043 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -419.066095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.066095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.066095 (E_RNA) where: Base-Base interactions energy: -287.114 where: short stacking energy: -113.080 Base-Backbone interact. energy: -0.208 local terms energy: -131.744390 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -28.722 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: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -337.670157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.670157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.670157 (E_RNA) where: Base-Base interactions energy: -207.811 where: short stacking energy: -91.698 Base-Backbone interact. energy: -0.796 local terms energy: -129.062883 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -26.802 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: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -310.936001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.936001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.936001 (E_RNA) where: Base-Base interactions energy: -183.598 where: short stacking energy: -88.358 Base-Backbone interact. energy: -0.136 local terms energy: -127.202141 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -24.066 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: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -168.561443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.561443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.561443 (E_RNA) where: Base-Base interactions energy: -84.596 where: short stacking energy: -37.578 Base-Backbone interact. energy: -0.998 local terms energy: -82.967593 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -1.825 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: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -556.719645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.719645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.719645 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.126 local terms energy: -165.471935 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.561 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: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -560.806931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.806931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.806931 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.045 local terms energy: -157.346014 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -562.765416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.765416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765416 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.001 local terms energy: -163.767361 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -542.044268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.044268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.044268 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.004 local terms energy: -160.386758 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -548.674856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.674856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.674856 (E_RNA) where: Base-Base interactions energy: -390.725 where: short stacking energy: -155.450 Base-Backbone interact. energy: -0.001 local terms energy: -158.220143 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -532.409019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.409019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.409019 (E_RNA) where: Base-Base interactions energy: -387.723 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.002 local terms energy: -144.684720 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -431.094314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.094314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.094314 (E_RNA) where: Base-Base interactions energy: -314.897 where: short stacking energy: -125.020 Base-Backbone interact. energy: 1.069 local terms energy: -117.266631 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -31.760 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: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -294.251243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.251243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.251243 (E_RNA) where: Base-Base interactions energy: -171.245 where: short stacking energy: -77.581 Base-Backbone interact. energy: -0.000 local terms energy: -123.006402 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -249.089632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.089632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.089632 (E_RNA) where: Base-Base interactions energy: -159.685 where: short stacking energy: -74.687 Base-Backbone interact. energy: -0.207 local terms energy: -89.197622 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -131.061791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.061791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.061791 (E_RNA) where: Base-Base interactions energy: -55.465 where: short stacking energy: -21.791 Base-Backbone interact. energy: 0.643 local terms energy: -76.644830 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: 4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -566.750211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.750211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.750211 (E_RNA) where: Base-Base interactions energy: -407.459 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.006 local terms energy: -159.284315 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.994 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: 487 Temperature: 0.950000 Total energy: -563.167446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167446 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.213 local terms energy: -158.870253 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -563.365739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.365739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.365739 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.026 local terms energy: -163.643206 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -548.354223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.354223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.354223 (E_RNA) where: Base-Base interactions energy: -388.743 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.013 local terms energy: -159.597458 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -543.223791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.223791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.223791 (E_RNA) where: Base-Base interactions energy: -385.511 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.014 local terms energy: -157.913504 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -524.318750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.318750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.318750 (E_RNA) where: Base-Base interactions energy: -377.784 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.002 local terms energy: -146.533323 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -404.996143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.996143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.996143 (E_RNA) where: Base-Base interactions energy: -297.250 where: short stacking energy: -108.256 Base-Backbone interact. energy: -0.249 local terms energy: -107.497239 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -307.821025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.821025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.821025 (E_RNA) where: Base-Base interactions energy: -207.440 where: short stacking energy: -87.089 Base-Backbone interact. energy: -0.106 local terms energy: -100.274850 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -252.865462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.865462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.865462 (E_RNA) where: Base-Base interactions energy: -149.687 where: short stacking energy: -66.636 Base-Backbone interact. energy: -0.742 local terms energy: -102.939734 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -155.342546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.342546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.342546 (E_RNA) where: Base-Base interactions energy: -80.031 where: short stacking energy: -42.587 Base-Backbone interact. energy: -0.135 local terms energy: -75.176426 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -566.020952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.020952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.020952 (E_RNA) where: Base-Base interactions energy: -405.316 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.006 local terms energy: -160.699309 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -25.545 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: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -551.987641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.987641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.987641 (E_RNA) where: Base-Base interactions energy: -382.294 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.019 local terms energy: -169.935530 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -552.325436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.325436 (E_RNA) where: Base-Base interactions energy: -398.472 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.241 local terms energy: -153.612998 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -23.773 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: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -539.087756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.087756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.087756 (E_RNA) where: Base-Base interactions energy: -382.915 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.166 local terms energy: -156.006387 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.377 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: 488 Temperature: 1.100000 Total energy: -544.052678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.052678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.052678 (E_RNA) where: Base-Base interactions energy: -380.365 where: short stacking energy: -149.621 Base-Backbone interact. energy: -0.009 local terms energy: -163.678834 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -514.115288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.115288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.115288 (E_RNA) where: Base-Base interactions energy: -374.600 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.003 local terms energy: -139.512263 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -394.879178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.879178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.879178 (E_RNA) where: Base-Base interactions energy: -280.522 where: short stacking energy: -99.541 Base-Backbone interact. energy: -0.702 local terms energy: -113.655409 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -311.131604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.131604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.131604 (E_RNA) where: Base-Base interactions energy: -216.477 where: short stacking energy: -93.754 Base-Backbone interact. energy: 0.395 local terms energy: -95.049602 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -277.753307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.753307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.753307 (E_RNA) where: Base-Base interactions energy: -175.494 where: short stacking energy: -70.739 Base-Backbone interact. energy: -1.584 local terms energy: -100.675713 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -142.088840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.088840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.088840 (E_RNA) where: Base-Base interactions energy: -44.813 where: short stacking energy: -32.419 Base-Backbone interact. energy: 0.189 local terms energy: -97.465333 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -2.779 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: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -562.185187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.185187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.185187 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.316 local terms energy: -163.458371 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -565.412409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.412409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.412409 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.001 local terms energy: -165.213509 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -556.193092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.193092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.193092 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.001 local terms energy: -158.522906 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.223 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: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -553.541138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.541138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541138 (E_RNA) where: Base-Base interactions energy: -399.913 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.267 local terms energy: -153.361298 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -46.446 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: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -532.895388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.895388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.895388 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.005 local terms energy: -153.447830 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -528.442672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.442672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.442672 (E_RNA) where: Base-Base interactions energy: -386.472 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.074 local terms energy: -141.896572 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -419.035812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.035812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.035812 (E_RNA) where: Base-Base interactions energy: -288.070 where: short stacking energy: -98.641 Base-Backbone interact. energy: -1.527 local terms energy: -129.439470 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -29.152 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: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -328.549072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.549072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.549072 (E_RNA) where: Base-Base interactions energy: -215.414 where: short stacking energy: -103.564 Base-Backbone interact. energy: 1.195 local terms energy: -114.329683 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -276.815013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.815013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.815013 (E_RNA) where: Base-Base interactions energy: -171.529 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.348 local terms energy: -104.937559 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -11.573 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: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -136.076957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.076957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.076957 (E_RNA) where: Base-Base interactions energy: -59.237 where: short stacking energy: -26.159 Base-Backbone interact. energy: -0.443 local terms energy: -76.396976 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: 3.306 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -563.796333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.796333 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.002 local terms energy: -163.798908 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -557.576090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.576090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.576090 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.001 local terms energy: -157.995606 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.302 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: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -559.423112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.423112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.423112 (E_RNA) where: Base-Base interactions energy: -395.051 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.366 local terms energy: -164.006899 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -26.881 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: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -548.934847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.934847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.934847 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.002 local terms energy: -153.057421 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -537.270882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.270882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.270882 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -149.254 Base-Backbone interact. energy: -0.006 local terms energy: -148.376047 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -19.163 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: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -532.941212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.941212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.941212 (E_RNA) where: Base-Base interactions energy: -390.607 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.007 local terms energy: -142.326725 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -395.600314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.600314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.600314 (E_RNA) where: Base-Base interactions energy: -267.818 where: short stacking energy: -99.132 Base-Backbone interact. energy: -0.138 local terms energy: -127.644234 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -300.124097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.124097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.124097 (E_RNA) where: Base-Base interactions energy: -190.359 where: short stacking energy: -76.451 Base-Backbone interact. energy: -0.177 local terms energy: -109.587380 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -278.383540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.383540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.383540 (E_RNA) where: Base-Base interactions energy: -172.885 where: short stacking energy: -80.499 Base-Backbone interact. energy: -0.112 local terms energy: -105.386643 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -20.241 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: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -152.036995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.036995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.036995 (E_RNA) where: Base-Base interactions energy: -66.785 where: short stacking energy: -28.300 Base-Backbone interact. energy: -0.141 local terms energy: -85.111193 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -559.478907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.478907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478907 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.009 local terms energy: -166.909103 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -561.527728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.527728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.527728 (E_RNA) where: Base-Base interactions energy: -401.545 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.002 local terms energy: -159.981317 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -545.362854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.362854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.362854 (E_RNA) where: Base-Base interactions energy: -383.753 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.340 local terms energy: -161.270007 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -550.517315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.517315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517315 (E_RNA) where: Base-Base interactions energy: -394.649 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.002 local terms energy: -155.865958 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -24.394 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: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -546.107452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.107452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.107452 (E_RNA) where: Base-Base interactions energy: -395.479 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.167 local terms energy: -150.744307 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -526.950789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.950789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.950789 (E_RNA) where: Base-Base interactions energy: -384.500 where: short stacking energy: -149.021 Base-Backbone interact. energy: -0.115 local terms energy: -142.335879 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -411.511113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.511113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.511113 (E_RNA) where: Base-Base interactions energy: -291.090 where: short stacking energy: -99.326 Base-Backbone interact. energy: 2.175 local terms energy: -122.596408 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -23.507 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: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -280.780444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.780444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.780444 (E_RNA) where: Base-Base interactions energy: -167.573 where: short stacking energy: -82.241 Base-Backbone interact. energy: 0.402 local terms energy: -113.609154 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -19.575 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: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -328.632110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.632110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.632110 (E_RNA) where: Base-Base interactions energy: -217.554 where: short stacking energy: -84.471 Base-Backbone interact. energy: 0.889 local terms energy: -111.966600 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -131.415022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.415022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.415022 (E_RNA) where: Base-Base interactions energy: -48.534 where: short stacking energy: -30.945 Base-Backbone interact. energy: 0.172 local terms energy: -83.266778 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -567.560987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.560987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.560987 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.024 local terms energy: -157.181609 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -560.737464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.737464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737464 (E_RNA) where: Base-Base interactions energy: -406.887 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.157 local terms energy: -153.693686 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -18.521 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: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -550.076845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.076845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.076845 (E_RNA) where: Base-Base interactions energy: -392.392 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.002 local terms energy: -157.682549 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -541.183558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.183558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.183558 (E_RNA) where: Base-Base interactions energy: -384.138 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.099 local terms energy: -156.946214 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -43.816 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: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -541.559079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.559079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.559079 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.157 local terms energy: -157.711969 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -536.275643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.275643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.275643 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.036 local terms energy: -153.146810 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -412.181642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.181642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.181642 (E_RNA) where: Base-Base interactions energy: -296.190 where: short stacking energy: -116.331 Base-Backbone interact. energy: -1.632 local terms energy: -114.359367 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -281.817982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.817982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.817982 (E_RNA) where: Base-Base interactions energy: -183.696 where: short stacking energy: -85.727 Base-Backbone interact. energy: 0.620 local terms energy: -98.742946 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -17.361 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: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -344.200932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.200932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.200932 (E_RNA) where: Base-Base interactions energy: -236.721 where: short stacking energy: -89.670 Base-Backbone interact. energy: -0.117 local terms energy: -107.362856 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -124.698525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.698525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.698525 (E_RNA) where: Base-Base interactions energy: -38.376 where: short stacking energy: -38.776 Base-Backbone interact. energy: -1.265 local terms energy: -85.057718 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: 3.165 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: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -565.987651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.987651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.987651 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.317 local terms energy: -154.616065 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -556.426077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.426077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.426077 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -158.640 Base-Backbone interact. energy: 0.091 local terms energy: -157.260991 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.400 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: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -555.911929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.911929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.911929 (E_RNA) where: Base-Base interactions energy: -395.298 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.005 local terms energy: -160.619142 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -22.202 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: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -546.751095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.751095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.751095 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.006 local terms energy: -150.548588 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -47.447 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: 493 Temperature: 1.100000 Total energy: -532.055778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.055778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.055778 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.125 local terms energy: -136.771841 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -17.511 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: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -520.057710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.057710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.057710 (E_RNA) where: Base-Base interactions energy: -380.609 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.023 local terms energy: -141.135964 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -425.950037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.950037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.950037 (E_RNA) where: Base-Base interactions energy: -304.310 where: short stacking energy: -114.821 Base-Backbone interact. energy: -1.580 local terms energy: -120.059890 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -31.415 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: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -322.668958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.668958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.668958 (E_RNA) where: Base-Base interactions energy: -194.577 where: short stacking energy: -85.353 Base-Backbone interact. energy: -0.479 local terms energy: -127.612830 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -268.371411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.371411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.371411 (E_RNA) where: Base-Base interactions energy: -191.304 where: short stacking energy: -82.837 Base-Backbone interact. energy: 4.072 local terms energy: -81.139853 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -11.066 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: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -140.667025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.667025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.667025 (E_RNA) where: Base-Base interactions energy: -54.757 where: short stacking energy: -49.081 Base-Backbone interact. energy: -0.461 local terms energy: -86.159553 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -570.369905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369905 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.246 local terms energy: -166.958410 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -561.244849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244849 (E_RNA) where: Base-Base interactions energy: -404.210 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.006 local terms energy: -157.028819 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -568.470565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.470565 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.001 local terms energy: -163.939328 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -548.491567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.491567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.491567 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.001 local terms energy: -149.107653 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -21.530 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: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -546.374319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.374319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.374319 (E_RNA) where: Base-Base interactions energy: -394.192 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.375 local terms energy: -151.807925 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.310 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: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -534.228904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.228904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.228904 (E_RNA) where: Base-Base interactions energy: -390.559 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.026 local terms energy: -143.643885 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -419.767417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.767417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.767417 (E_RNA) where: Base-Base interactions energy: -295.644 where: short stacking energy: -114.013 Base-Backbone interact. energy: -0.269 local terms energy: -123.854229 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -372.670482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.670482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.670482 (E_RNA) where: Base-Base interactions energy: -269.189 where: short stacking energy: -107.392 Base-Backbone interact. energy: -0.916 local terms energy: -102.565778 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -246.799898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.799898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.799898 (E_RNA) where: Base-Base interactions energy: -141.351 where: short stacking energy: -64.966 Base-Backbone interact. energy: -0.498 local terms energy: -104.951400 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -121.475017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.475017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.475017 (E_RNA) where: Base-Base interactions energy: -33.663 where: short stacking energy: -28.250 Base-Backbone interact. energy: 0.303 local terms energy: -88.115492 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: 0.257 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: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -568.767779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.767779 (E_RNA) where: Base-Base interactions energy: -402.408 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.006 local terms energy: -166.815646 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -565.104757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.104757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.104757 (E_RNA) where: Base-Base interactions energy: -402.927 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.024 local terms energy: -162.154310 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -26.622 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: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -560.495727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.495727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495727 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.000 local terms energy: -157.932253 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -540.642214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.642214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.642214 (E_RNA) where: Base-Base interactions energy: -383.886 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.003 local terms energy: -156.753139 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.983 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: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -543.434723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.434723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.434723 (E_RNA) where: Base-Base interactions energy: -388.941 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.790 local terms energy: -153.703307 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -528.189535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.189535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.189535 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.419 local terms energy: -141.622507 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -20.931 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: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -418.678912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.678912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.678912 (E_RNA) where: Base-Base interactions energy: -304.255 where: short stacking energy: -109.639 Base-Backbone interact. energy: 0.629 local terms energy: -115.052293 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -381.379854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.379854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.379854 (E_RNA) where: Base-Base interactions energy: -265.804 where: short stacking energy: -104.341 Base-Backbone interact. energy: -0.273 local terms energy: -115.303460 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -258.959885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.959885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.959885 (E_RNA) where: Base-Base interactions energy: -149.897 where: short stacking energy: -64.881 Base-Backbone interact. energy: -0.434 local terms energy: -108.628682 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -16.253 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: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -127.335954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.335954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.335954 (E_RNA) where: Base-Base interactions energy: -46.366 where: short stacking energy: -41.374 Base-Backbone interact. energy: 0.874 local terms energy: -81.845769 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -569.350838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.350838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.350838 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.003 local terms energy: -168.774552 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -558.733487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.733487 (E_RNA) where: Base-Base interactions energy: -394.517 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.295 local terms energy: -163.921870 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -550.986337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.986337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.986337 (E_RNA) where: Base-Base interactions energy: -394.501 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.252 local terms energy: -156.233292 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.285 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: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -544.145730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.145730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.145730 (E_RNA) where: Base-Base interactions energy: -386.093 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.722 local terms energy: -157.331097 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -17.937 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: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -530.132931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.132931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.132931 (E_RNA) where: Base-Base interactions energy: -377.972 where: short stacking energy: -139.205 Base-Backbone interact. energy: -0.126 local terms energy: -152.034448 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -44.729 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: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -525.659901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.659901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.659901 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -147.744 Base-Backbone interact. energy: -0.010 local terms energy: -146.167561 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -388.605536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.605536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.605536 (E_RNA) where: Base-Base interactions energy: -275.264 where: short stacking energy: -102.158 Base-Backbone interact. energy: 1.018 local terms energy: -114.359366 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -420.723633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.723633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.723633 (E_RNA) where: Base-Base interactions energy: -301.707 where: short stacking energy: -126.635 Base-Backbone interact. energy: -0.566 local terms energy: -118.450906 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -248.664508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.664508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.664508 (E_RNA) where: Base-Base interactions energy: -152.861 where: short stacking energy: -77.790 Base-Backbone interact. energy: -0.720 local terms energy: -95.084140 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -142.352791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.352791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.352791 (E_RNA) where: Base-Base interactions energy: -54.978 where: short stacking energy: -44.409 Base-Backbone interact. energy: -0.485 local terms energy: -86.969773 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -565.796836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796836 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.014 local terms energy: -156.568787 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -52.025 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: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -561.846830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.846830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.846830 (E_RNA) where: Base-Base interactions energy: -398.675 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.041 local terms energy: -164.261643 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -549.241384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.241384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.241384 (E_RNA) where: Base-Base interactions energy: -391.768 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.016 local terms energy: -157.457968 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -538.225041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.225041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.225041 (E_RNA) where: Base-Base interactions energy: -383.610 where: short stacking energy: -146.996 Base-Backbone interact. energy: -0.291 local terms energy: -154.323410 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -538.182544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.182544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.182544 (E_RNA) where: Base-Base interactions energy: -385.161 where: short stacking energy: -146.354 Base-Backbone interact. energy: -0.250 local terms energy: -153.537040 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -24.179 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: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -532.339423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.339423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.339423 (E_RNA) where: Base-Base interactions energy: -384.107 where: short stacking energy: -157.027 Base-Backbone interact. energy: 0.821 local terms energy: -149.054266 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -404.390368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.390368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.390368 (E_RNA) where: Base-Base interactions energy: -299.674 where: short stacking energy: -109.697 Base-Backbone interact. energy: 0.069 local terms energy: -104.785508 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -423.998581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.998581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.998581 (E_RNA) where: Base-Base interactions energy: -293.794 where: short stacking energy: -104.729 Base-Backbone interact. energy: -0.838 local terms energy: -129.366132 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.261 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: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -233.062384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.062384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.062384 (E_RNA) where: Base-Base interactions energy: -154.276 where: short stacking energy: -65.256 Base-Backbone interact. energy: 0.742 local terms energy: -79.528862 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -129.068927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.068927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.068927 (E_RNA) where: Base-Base interactions energy: -56.579 where: short stacking energy: -40.628 Base-Backbone interact. energy: -0.693 local terms energy: -72.598838 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -12.523 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: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -561.974800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.974800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.974800 (E_RNA) where: Base-Base interactions energy: -399.124 where: short stacking energy: -158.195 Base-Backbone interact. energy: -0.004 local terms energy: -162.977571 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -22.384 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: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -557.228339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.228339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.228339 (E_RNA) where: Base-Base interactions energy: -399.056 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.019 local terms energy: -159.271491 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -556.719204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.719204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.719204 (E_RNA) where: Base-Base interactions energy: -395.449 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.001 local terms energy: -161.270167 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -551.902760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.902760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.902760 (E_RNA) where: Base-Base interactions energy: -393.705 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.001 local terms energy: -158.196252 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -542.133155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.133155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.133155 (E_RNA) where: Base-Base interactions energy: -384.010 where: short stacking energy: -148.846 Base-Backbone interact. energy: -0.202 local terms energy: -157.921210 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.557 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: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -525.395802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.395802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.395802 (E_RNA) where: Base-Base interactions energy: -388.237 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.016 local terms energy: -137.562262 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -438.659043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.659043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.659043 (E_RNA) where: Base-Base interactions energy: -308.872 where: short stacking energy: -120.683 Base-Backbone interact. energy: -0.330 local terms energy: -129.457048 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -34.524 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: 498 Temperature: 1.250000 Total energy: -420.835048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.835048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.835048 (E_RNA) where: Base-Base interactions energy: -305.137 where: short stacking energy: -117.147 Base-Backbone interact. energy: -0.815 local terms energy: -114.882753 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -239.324403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.324403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.324403 (E_RNA) where: Base-Base interactions energy: -148.003 where: short stacking energy: -60.195 Base-Backbone interact. energy: -0.562 local terms energy: -91.615209 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -120.163019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.163019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.163019 (E_RNA) where: Base-Base interactions energy: -45.518 where: short stacking energy: -32.444 Base-Backbone interact. energy: -1.691 local terms energy: -72.954182 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: 4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -569.940658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.940658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.940658 (E_RNA) where: Base-Base interactions energy: -406.754 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.004 local terms energy: -163.182411 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.163 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: 499 Temperature: 0.950000 Total energy: -563.210650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.210650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.210650 (E_RNA) where: Base-Base interactions energy: -398.795 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.000 local terms energy: -164.415505 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -24.166 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: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -543.217307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.217307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.217307 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.007 local terms energy: -148.675601 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -556.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.605470 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.007 local terms energy: -156.322870 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -24.615 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -541.183786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.183786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.183786 (E_RNA) where: Base-Base interactions energy: -385.343 where: short stacking energy: -149.593 Base-Backbone interact. energy: -0.001 local terms energy: -155.839858 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -524.871918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.871918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.871918 (E_RNA) where: Base-Base interactions energy: -385.221 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.005 local terms energy: -140.135983 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -422.576303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.576303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.576303 (E_RNA) where: Base-Base interactions energy: -284.628 where: short stacking energy: -115.327 Base-Backbone interact. energy: -0.521 local terms energy: -137.426991 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -31.091 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: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -400.334145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.334145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.334145 (E_RNA) where: Base-Base interactions energy: -278.424 where: short stacking energy: -101.185 Base-Backbone interact. energy: -0.594 local terms energy: -121.790178 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -230.354944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.354944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.354944 (E_RNA) where: Base-Base interactions energy: -141.123 where: short stacking energy: -63.391 Base-Backbone interact. energy: 0.059 local terms energy: -89.291214 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -140.150122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.150122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.150122 (E_RNA) where: Base-Base interactions energy: -58.320 where: short stacking energy: -41.378 Base-Backbone interact. energy: -0.545 local terms energy: -81.285201 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: 1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -573.069219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.069219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.069219 (E_RNA) where: Base-Base interactions energy: -403.937 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.404 local terms energy: -168.727752 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -561.117434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.117434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.117434 (E_RNA) where: Base-Base interactions energy: -397.734 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.052 local terms energy: -163.331932 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -566.178752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.178752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.178752 (E_RNA) where: Base-Base interactions energy: -403.219 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.006 local terms energy: -162.953517 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -538.070349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.070349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.070349 (E_RNA) where: Base-Base interactions energy: -388.636 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.001 local terms energy: -149.433585 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.513 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: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -538.149343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.149343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.149343 (E_RNA) where: Base-Base interactions energy: -384.890 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.001 local terms energy: -153.258363 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -46.459 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: 500 Temperature: 1.150000 Total energy: -527.323679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.323679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.323679 (E_RNA) where: Base-Base interactions energy: -384.130 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.007 local terms energy: -143.186721 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -42.793 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: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -426.471600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.471600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.471600 (E_RNA) where: Base-Base interactions energy: -293.800 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.713 local terms energy: -131.958739 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -420.319270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.319270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.319270 (E_RNA) where: Base-Base interactions energy: -302.104 where: short stacking energy: -121.671 Base-Backbone interact. energy: 0.816 local terms energy: -119.031552 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -229.408940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.408940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.408940 (E_RNA) where: Base-Base interactions energy: -138.540 where: short stacking energy: -71.962 Base-Backbone interact. energy: -1.127 local terms energy: -89.742105 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -10.471 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: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -133.060148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.060148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.060148 (E_RNA) where: Base-Base interactions energy: -71.577 where: short stacking energy: -36.695 Base-Backbone interact. energy: 0.607 local terms energy: -62.089564 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: 7.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -569.755821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.755821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.755821 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.000 local terms energy: -160.145858 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -563.618678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.618678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.618678 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.001 local terms energy: -162.639827 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -52.056 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: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -557.093171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.093171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.093171 (E_RNA) where: Base-Base interactions energy: -395.009 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.156 local terms energy: -161.927328 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -540.205661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.205661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.205661 (E_RNA) where: Base-Base interactions energy: -385.036 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.002 local terms energy: -155.167531 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -531.398507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.398507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.398507 (E_RNA) where: Base-Base interactions energy: -383.230 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.008 local terms energy: -149.184295 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -530.110207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.110207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.110207 (E_RNA) where: Base-Base interactions energy: -390.283 where: short stacking energy: -148.626 Base-Backbone interact. energy: -0.007 local terms energy: -139.820170 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -439.214806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.214806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.214806 (E_RNA) where: Base-Base interactions energy: -305.881 where: short stacking energy: -109.433 Base-Backbone interact. energy: -2.059 local terms energy: -131.274879 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -410.271531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.271531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.271531 (E_RNA) where: Base-Base interactions energy: -293.785 where: short stacking energy: -115.104 Base-Backbone interact. energy: -0.596 local terms energy: -115.890611 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -214.167165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.167165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.167165 (E_RNA) where: Base-Base interactions energy: -127.087 where: short stacking energy: -61.633 Base-Backbone interact. energy: -0.412 local terms energy: -86.668532 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -139.953280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.953280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.953280 (E_RNA) where: Base-Base interactions energy: -67.976 where: short stacking energy: -44.581 Base-Backbone interact. energy: -0.910 local terms energy: -71.067056 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: 0.304 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 27392766 moves confirmed later: 31499604 all moves confirmed: 58892370 percent of confirmed moves: 7.361546 current total energy: -538.365261 recalc. total energy: -538.365261 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17541086 moves confirmed later: 18756123 all moves confirmed: 36297209 percent of confirmed moves: 4.537151 current total energy: -534.187312 recalc. total energy: -534.187312 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17848946 moves confirmed later: 19160796 all moves confirmed: 37009742 percent of confirmed moves: 4.626218 current total energy: -479.260280 recalc. total energy: -479.260280 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 19620072 moves confirmed later: 21471478 all moves confirmed: 41091550 percent of confirmed moves: 5.136444 current total energy: -487.668621 recalc. total energy: -487.668621 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 22453853 moves confirmed later: 25162601 all moves confirmed: 47616454 percent of confirmed moves: 5.952057 current total energy: -500.752239 recalc. total energy: -500.752239 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 18744262 moves confirmed later: 20269206 all moves confirmed: 39013468 percent of confirmed moves: 4.876684 current total energy: -472.427112 recalc. total energy: -472.427112 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 19984073 moves confirmed later: 21880412 all moves confirmed: 41864485 percent of confirmed moves: 5.233061 current total energy: -391.841975 recalc. total energy: -391.841975 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 46547828 moves confirmed later: 56180339 all moves confirmed: 102728167 percent of confirmed moves: 12.841021 current total energy: -413.564890 recalc. total energy: -413.564890 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 37563281 moves confirmed later: 44648203 all moves confirmed: 82211484 percent of confirmed moves: 10.276435 current total energy: -176.623360 recalc. total energy: -176.623360 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 40971996 moves confirmed later: 49042697 all moves confirmed: 90014693 percent of confirmed moves: 11.251837 current total energy: -55.963407 recalc. total energy: -55.963407 out arg RESULTS//1/3d_siRNA_2-0ab35e67_01 Time of doing 8000000 iterations: 8777.432 seconds