SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa: 2 curr_seq: _GGCGAUGCGCGCGC_ curr_seq: _GCGCGCGCAUCGCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCGAUGCGCGCGC chainId: B, chainSeq: GCGCGCGCAUCGCC 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/Two-chained_RNA-3d5b00ab/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa: 2 curr_seq: _GGCGAUGCGCGCGC_ curr_seq: _GCGCGCGCAUCGCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCGAUGCGCGCGC chainId: B, chainSeq: GCGCGCGCAUCGCC 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa: 2 curr_seq: _GGCGAUGCGCGCGC_ curr_seq: _GCGCGCGCAUCGCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCGAUGCGCGCGC chainId: B, chainSeq: GCGCGCGCAUCGCC 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa: 2 curr_seq: _GGCGAUGCGCGCGC_ curr_seq: _GCGCGCGCAUCGCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCGAUGCGCGCGC chainId: B, chainSeq: GCGCGCGCAUCGCC 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa: 2 curr_seq: _GGCGAUGCGCGCGC_ curr_seq: _GCGCGCGCAUCGCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCGAUGCGCGCGC chainId: B, chainSeq: GCGCGCGCAUCGCC 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa: 2 curr_seq: _GGCGAUGCGCGCGC_ curr_seq: _GCGCGCGCAUCGCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCGAUGCGCGCGC chainId: B, chainSeq: GCGCGCGCAUCGCC 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa: 2 curr_seq: _GGCGAUGCGCGCGC_ curr_seq: _GCGCGCGCAUCGCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCGAUGCGCGCGC chainId: B, chainSeq: GCGCGCGCAUCGCC 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-3d5b00ab/inputs/seq.fa: 2 curr_seq: _GGCGAUGCGCGCGC_ curr_seq: _GCGCGCGCAUCGCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCGAUGCGCGCGC chainId: B, chainSeq: GCGCGCGCAUCGCC 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 14 nucleotides chain B contains 14 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 28.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -27.852465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.852465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.852465 (E_RNA) where: Base-Base interactions energy: -1.369 where: short stacking energy: -1.369 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: -27.852465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.852465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.852465 (E_RNA) where: Base-Base interactions energy: -1.369 where: short stacking energy: -1.369 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: -27.852465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.852465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.852465 (E_RNA) where: Base-Base interactions energy: -1.369 where: short stacking energy: -1.369 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: -27.852465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.852465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.852465 (E_RNA) where: Base-Base interactions energy: -1.369 where: short stacking energy: -1.369 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: -27.852465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.852465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.852465 (E_RNA) where: Base-Base interactions energy: -1.369 where: short stacking energy: -1.369 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: -27.852465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.852465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.852465 (E_RNA) where: Base-Base interactions energy: -1.369 where: short stacking energy: -1.369 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: -27.852465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.852465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.852465 (E_RNA) where: Base-Base interactions energy: -1.369 where: short stacking energy: -1.369 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -27.852465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.852465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.852465 (E_RNA) where: Base-Base interactions energy: -1.369 where: short stacking energy: -1.369 Base-Backbone interact. energy: -0.000 local terms energy: -104.671656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -152.624374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.624374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.624374 (E_RNA) where: Base-Base interactions energy: -66.109 where: short stacking energy: -66.109 Base-Backbone interact. energy: -0.039 local terms energy: -86.476253 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -138.656179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.656179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.656179 (E_RNA) where: Base-Base interactions energy: -53.137 where: short stacking energy: -53.137 Base-Backbone interact. energy: -0.086 local terms energy: -86.629818 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -11.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -124.402555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.402555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.402555 (E_RNA) where: Base-Base interactions energy: -53.774 where: short stacking energy: -51.099 Base-Backbone interact. energy: -0.237 local terms energy: -70.390873 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -130.653171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.653171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.653171 (E_RNA) where: Base-Base interactions energy: -60.676 where: short stacking energy: -58.309 Base-Backbone interact. energy: 2.108 local terms energy: -72.751450 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -128.984787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.984787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.984787 (E_RNA) where: Base-Base interactions energy: -48.829 where: short stacking energy: -48.829 Base-Backbone interact. energy: -0.082 local terms energy: -82.083161 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -108.480938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.480938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.480938 (E_RNA) where: Base-Base interactions energy: -39.967 where: short stacking energy: -32.601 Base-Backbone interact. energy: -0.082 local terms energy: -68.716786 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -101.406828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.406828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.406828 (E_RNA) where: Base-Base interactions energy: -47.738 where: short stacking energy: -47.738 Base-Backbone interact. energy: -0.105 local terms energy: -57.125288 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -103.106687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.106687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.106687 (E_RNA) where: Base-Base interactions energy: -43.123 where: short stacking energy: -42.579 Base-Backbone interact. energy: -0.122 local terms energy: -60.643969 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -157.617260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.617260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.617260 (E_RNA) where: Base-Base interactions energy: -71.936 where: short stacking energy: -71.936 Base-Backbone interact. energy: -0.007 local terms energy: -85.992364 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -147.119057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.119057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.119057 (E_RNA) where: Base-Base interactions energy: -57.993 where: short stacking energy: -58.188 Base-Backbone interact. energy: -0.271 local terms energy: -90.017414 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -133.520646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.520646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.520646 (E_RNA) where: Base-Base interactions energy: -66.878 where: short stacking energy: -61.441 Base-Backbone interact. energy: -0.187 local terms energy: -66.777084 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -137.509216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.509216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.509216 (E_RNA) where: Base-Base interactions energy: -59.602 where: short stacking energy: -59.602 Base-Backbone interact. energy: -0.061 local terms energy: -77.846516 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -113.955374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.955374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.955374 (E_RNA) where: Base-Base interactions energy: -50.481 where: short stacking energy: -50.481 Base-Backbone interact. energy: -0.253 local terms energy: -64.466010 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -2.227 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -122.722628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.722628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.722628 (E_RNA) where: Base-Base interactions energy: -50.636 where: short stacking energy: -49.284 Base-Backbone interact. energy: -0.221 local terms energy: -71.866078 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -102.064998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.064998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.064998 (E_RNA) where: Base-Base interactions energy: -36.648 where: short stacking energy: -36.648 Base-Backbone interact. energy: -0.280 local terms energy: -65.136813 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: 0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -88.243135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.243135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.243135 (E_RNA) where: Base-Base interactions energy: -29.465 where: short stacking energy: -27.427 Base-Backbone interact. energy: -0.550 local terms energy: -58.401674 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: 0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -165.782286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.782286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.782286 (E_RNA) where: Base-Base interactions energy: -82.751 where: short stacking energy: -78.336 Base-Backbone interact. energy: 0.675 local terms energy: -83.992381 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -13.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -160.773384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.773384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.773384 (E_RNA) where: Base-Base interactions energy: -72.537 where: short stacking energy: -68.139 Base-Backbone interact. energy: 0.322 local terms energy: -88.557670 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -16.182 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: 4 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -135.779175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.779175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.779175 (E_RNA) where: Base-Base interactions energy: -52.498 where: short stacking energy: -54.098 Base-Backbone interact. energy: -0.126 local terms energy: -83.935755 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -136.707153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.707153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.707153 (E_RNA) where: Base-Base interactions energy: -67.668 where: short stacking energy: -54.106 Base-Backbone interact. energy: 0.571 local terms energy: -69.755371 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -114.983550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.983550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.983550 (E_RNA) where: Base-Base interactions energy: -47.676 where: short stacking energy: -34.928 Base-Backbone interact. energy: -0.177 local terms energy: -67.130196 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -89.587777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.587777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.587777 (E_RNA) where: Base-Base interactions energy: -28.902 where: short stacking energy: -26.452 Base-Backbone interact. energy: -0.241 local terms energy: -61.233329 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -80.932047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.932047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.932047 (E_RNA) where: Base-Base interactions energy: -23.697 where: short stacking energy: -23.392 Base-Backbone interact. energy: -0.502 local terms energy: -56.733638 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: 3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -76.294875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.294875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.294875 (E_RNA) where: Base-Base interactions energy: -26.514 where: short stacking energy: -19.800 Base-Backbone interact. energy: 2.388 local terms energy: -52.168919 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -10.296 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: 4.480 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -160.796938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.796938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.796938 (E_RNA) where: Base-Base interactions energy: -73.190 where: short stacking energy: -73.190 Base-Backbone interact. energy: -0.065 local terms energy: -88.025516 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -160.765386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.765386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.765386 (E_RNA) where: Base-Base interactions energy: -70.638 where: short stacking energy: -69.353 Base-Backbone interact. energy: -0.125 local terms energy: -90.001784 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -17.668 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: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -128.668028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.668028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.668028 (E_RNA) where: Base-Base interactions energy: -57.286 where: short stacking energy: -57.286 Base-Backbone interact. energy: -0.109 local terms energy: -72.135757 where: bonds (distance) C4'-P energy: -9.105 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -127.058333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.058333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.058333 (E_RNA) where: Base-Base interactions energy: -49.982 where: short stacking energy: -47.771 Base-Backbone interact. energy: 0.737 local terms energy: -77.813218 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -6.465 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -114.720858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.720858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.720858 (E_RNA) where: Base-Base interactions energy: -49.344 where: short stacking energy: -39.936 Base-Backbone interact. energy: 1.425 local terms energy: -66.802020 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -11.918 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -101.367759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.367759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.367759 (E_RNA) where: Base-Base interactions energy: -39.443 where: short stacking energy: -27.153 Base-Backbone interact. energy: -0.332 local terms energy: -61.593341 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -84.381938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.381938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.381938 (E_RNA) where: Base-Base interactions energy: -36.106 where: short stacking energy: -32.513 Base-Backbone interact. energy: -0.628 local terms energy: -47.748719 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -10.667 flat angles P-C4'-P energy: -10.161 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: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -93.414455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.414455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.414455 (E_RNA) where: Base-Base interactions energy: -58.366 where: short stacking energy: -49.925 Base-Backbone interact. energy: 0.512 local terms energy: -35.778795 where: bonds (distance) C4'-P energy: -4.291 bonds (distance) P-C4' energy: -8.980 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -160.133348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.133348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.133348 (E_RNA) where: Base-Base interactions energy: -77.156 where: short stacking energy: -77.156 Base-Backbone interact. energy: 0.200 local terms energy: -83.178060 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -16.605 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: 2 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -162.768026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.768026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.768026 (E_RNA) where: Base-Base interactions energy: -77.084 where: short stacking energy: -71.700 Base-Backbone interact. energy: -0.075 local terms energy: -85.922941 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -137.506898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.506898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.506898 (E_RNA) where: Base-Base interactions energy: -53.305 where: short stacking energy: -50.243 Base-Backbone interact. energy: -0.190 local terms energy: -84.219757 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -10.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -115.970422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.970422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.970422 (E_RNA) where: Base-Base interactions energy: -46.721 where: short stacking energy: -46.721 Base-Backbone interact. energy: -0.240 local terms energy: -69.496003 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -113.846975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.846975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.846975 (E_RNA) where: Base-Base interactions energy: -45.925 where: short stacking energy: -38.244 Base-Backbone interact. energy: -0.229 local terms energy: -68.377616 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -12.128 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: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -111.262440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.262440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.262440 (E_RNA) where: Base-Base interactions energy: -40.329 where: short stacking energy: -18.517 Base-Backbone interact. energy: -1.083 local terms energy: -69.856946 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -99.418904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.418904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.418904 (E_RNA) where: Base-Base interactions energy: -43.208 where: short stacking energy: -37.264 Base-Backbone interact. energy: -0.325 local terms energy: -55.886408 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: 1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -71.779673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.779673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.779673 (E_RNA) where: Base-Base interactions energy: -28.908 where: short stacking energy: -28.908 Base-Backbone interact. energy: -0.182 local terms energy: -42.689861 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -10.578 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: 5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -158.599940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.599940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.599940 (E_RNA) where: Base-Base interactions energy: -72.315 where: short stacking energy: -61.184 Base-Backbone interact. energy: -0.114 local terms energy: -86.494289 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -143.344232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.344232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.344232 (E_RNA) where: Base-Base interactions energy: -67.931 where: short stacking energy: -62.611 Base-Backbone interact. energy: -0.209 local terms energy: -76.366728 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -11.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -134.195344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.195344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.195344 (E_RNA) where: Base-Base interactions energy: -64.227 where: short stacking energy: -62.990 Base-Backbone interact. energy: -0.356 local terms energy: -69.612358 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -117.954700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.954700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.954700 (E_RNA) where: Base-Base interactions energy: -47.378 where: short stacking energy: -37.701 Base-Backbone interact. energy: 0.209 local terms energy: -70.786575 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -100.918177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.918177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.918177 (E_RNA) where: Base-Base interactions energy: -41.874 where: short stacking energy: -25.828 Base-Backbone interact. energy: -0.373 local terms energy: -58.868206 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: 2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -105.457414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.457414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.457414 (E_RNA) where: Base-Base interactions energy: -43.392 where: short stacking energy: -31.683 Base-Backbone interact. energy: -0.265 local terms energy: -61.800025 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -12.989 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: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -105.622379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.622379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.622379 (E_RNA) where: Base-Base interactions energy: -37.181 where: short stacking energy: -23.792 Base-Backbone interact. energy: 0.012 local terms energy: -68.453026 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -0.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -76.330254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.330254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.330254 (E_RNA) where: Base-Base interactions energy: -21.519 where: short stacking energy: -18.163 Base-Backbone interact. energy: -0.440 local terms energy: -54.371283 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: 2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -164.701993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.701993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.701993 (E_RNA) where: Base-Base interactions energy: -75.797 where: short stacking energy: -67.398 Base-Backbone interact. energy: -0.110 local terms energy: -89.890575 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -11.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -175.249818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.249818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.249818 (E_RNA) where: Base-Base interactions energy: -86.290 where: short stacking energy: -62.999 Base-Backbone interact. energy: 1.041 local terms energy: -90.000810 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -129.990142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.990142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.990142 (E_RNA) where: Base-Base interactions energy: -58.160 where: short stacking energy: -45.144 Base-Backbone interact. energy: -0.619 local terms energy: -71.211059 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -137.380181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.380181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.380181 (E_RNA) where: Base-Base interactions energy: -57.895 where: short stacking energy: -53.396 Base-Backbone interact. energy: 0.039 local terms energy: -79.615428 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -111.534891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.534891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.534891 (E_RNA) where: Base-Base interactions energy: -48.102 where: short stacking energy: -45.302 Base-Backbone interact. energy: -0.119 local terms energy: -63.902877 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -115.084367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.084367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.084367 (E_RNA) where: Base-Base interactions energy: -51.684 where: short stacking energy: -48.788 Base-Backbone interact. energy: -0.227 local terms energy: -63.173268 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -91.221481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.221481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.221481 (E_RNA) where: Base-Base interactions energy: -34.648 where: short stacking energy: -26.613 Base-Backbone interact. energy: -0.801 local terms energy: -55.772238 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: 6.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -80.598881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.598881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.598881 (E_RNA) where: Base-Base interactions energy: -27.548 where: short stacking energy: -31.015 Base-Backbone interact. energy: -0.289 local terms energy: -55.786105 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -7.539 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -175.313793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.313793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.313793 (E_RNA) where: Base-Base interactions energy: -84.879 where: short stacking energy: -70.512 Base-Backbone interact. energy: -0.104 local terms energy: -91.577015 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -147.746507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.746507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.746507 (E_RNA) where: Base-Base interactions energy: -61.894 where: short stacking energy: -59.669 Base-Backbone interact. energy: -0.104 local terms energy: -86.173953 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -12.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -181.512121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.512121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.512121 (E_RNA) where: Base-Base interactions energy: -91.107 where: short stacking energy: -61.452 Base-Backbone interact. energy: 1.695 local terms energy: -92.100374 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -109.316719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.316719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.316719 (E_RNA) where: Base-Base interactions energy: -42.769 where: short stacking energy: -39.424 Base-Backbone interact. energy: -0.884 local terms energy: -65.664054 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -117.996030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.996030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.996030 (E_RNA) where: Base-Base interactions energy: -59.524 where: short stacking energy: -50.477 Base-Backbone interact. energy: -0.158 local terms energy: -58.314466 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -10.176 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: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -119.189214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.189214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.189214 (E_RNA) where: Base-Base interactions energy: -53.030 where: short stacking energy: -39.725 Base-Backbone interact. energy: -0.159 local terms energy: -66.000529 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -15.551 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -95.989293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.989293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.989293 (E_RNA) where: Base-Base interactions energy: -37.136 where: short stacking energy: -36.903 Base-Backbone interact. energy: -0.281 local terms energy: -58.572284 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: 2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -97.260180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.260180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.260180 (E_RNA) where: Base-Base interactions energy: -39.388 where: short stacking energy: -37.015 Base-Backbone interact. energy: -0.565 local terms energy: -57.429031 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -179.125920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.125920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.125920 (E_RNA) where: Base-Base interactions energy: -87.833 where: short stacking energy: -82.407 Base-Backbone interact. energy: -0.050 local terms energy: -94.167216 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.924 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -145.188127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.188127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.188127 (E_RNA) where: Base-Base interactions energy: -67.387 where: short stacking energy: -54.535 Base-Backbone interact. energy: 0.165 local terms energy: -77.966818 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -167.605334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.605334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.605334 (E_RNA) where: Base-Base interactions energy: -89.848 where: short stacking energy: -60.071 Base-Backbone interact. energy: -0.106 local terms energy: -78.343273 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -115.042570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.042570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.042570 (E_RNA) where: Base-Base interactions energy: -53.419 where: short stacking energy: -38.811 Base-Backbone interact. energy: 0.987 local terms energy: -62.610560 where: bonds (distance) C4'-P energy: -10.188 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -8.249 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: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -110.237968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.237968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.237968 (E_RNA) where: Base-Base interactions energy: -40.490 where: short stacking energy: -31.052 Base-Backbone interact. energy: -0.015 local terms energy: -69.732305 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -14.787 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -95.432298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.432298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.432298 (E_RNA) where: Base-Base interactions energy: -40.015 where: short stacking energy: -36.536 Base-Backbone interact. energy: 1.672 local terms energy: -57.877310 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -9.813 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -9.253 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: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -99.809722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.809722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.809722 (E_RNA) where: Base-Base interactions energy: -42.056 where: short stacking energy: -38.548 Base-Backbone interact. energy: -0.038 local terms energy: -59.543162 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -86.900210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.900210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.900210 (E_RNA) where: Base-Base interactions energy: -33.017 where: short stacking energy: -28.423 Base-Backbone interact. energy: 3.469 local terms energy: -57.352398 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -7.938 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: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -160.000261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.000261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.000261 (E_RNA) where: Base-Base interactions energy: -72.166 where: short stacking energy: -72.166 Base-Backbone interact. energy: -0.261 local terms energy: -87.572946 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -11.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -163.777015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.777015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.777015 (E_RNA) where: Base-Base interactions energy: -85.901 where: short stacking energy: -62.559 Base-Backbone interact. energy: -0.024 local terms energy: -77.852404 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -144.176245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.176245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.176245 (E_RNA) where: Base-Base interactions energy: -72.058 where: short stacking energy: -65.729 Base-Backbone interact. energy: -0.300 local terms energy: -72.400223 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -136.902781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.902781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.902781 (E_RNA) where: Base-Base interactions energy: -79.238 where: short stacking energy: -43.697 Base-Backbone interact. energy: 0.214 local terms energy: -61.076720 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -109.262397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.262397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.262397 (E_RNA) where: Base-Base interactions energy: -49.604 where: short stacking energy: -42.271 Base-Backbone interact. energy: -1.490 local terms energy: -58.167985 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -8.572 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: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -82.285885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.285885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.285885 (E_RNA) where: Base-Base interactions energy: -23.558 where: short stacking energy: -20.176 Base-Backbone interact. energy: -0.182 local terms energy: -59.783472 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: 6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -101.890891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.890891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890891 (E_RNA) where: Base-Base interactions energy: -41.317 where: short stacking energy: -33.717 Base-Backbone interact. energy: -0.279 local terms energy: -61.872852 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -97.504958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.504958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.504958 (E_RNA) where: Base-Base interactions energy: -32.563 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.303 local terms energy: -65.358221 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -210.019151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.019151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.019151 (E_RNA) where: Base-Base interactions energy: -122.303 where: short stacking energy: -80.949 Base-Backbone interact. energy: 0.086 local terms energy: -87.802022 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -166.696446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.696446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.696446 (E_RNA) where: Base-Base interactions energy: -86.659 where: short stacking energy: -72.682 Base-Backbone interact. energy: -0.052 local terms energy: -81.987869 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -11.717 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -167.244807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.244807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.244807 (E_RNA) where: Base-Base interactions energy: -88.610 where: short stacking energy: -66.420 Base-Backbone interact. energy: -0.093 local terms energy: -80.469498 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -11.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -133.776576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.776576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.776576 (E_RNA) where: Base-Base interactions energy: -54.989 where: short stacking energy: -49.402 Base-Backbone interact. energy: -0.093 local terms energy: -78.697158 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -8.907 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: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -105.266594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.266594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.266594 (E_RNA) where: Base-Base interactions energy: -44.717 where: short stacking energy: -38.129 Base-Backbone interact. energy: -0.965 local terms energy: -59.887838 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: 1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -100.826319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.826319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.826319 (E_RNA) where: Base-Base interactions energy: -43.591 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.794 local terms energy: -59.172429 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -97.457298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.457298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.457298 (E_RNA) where: Base-Base interactions energy: -33.509 where: short stacking energy: -33.369 Base-Backbone interact. energy: -0.543 local terms energy: -63.933890 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -103.918231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.918231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.918231 (E_RNA) where: Base-Base interactions energy: -42.139 where: short stacking energy: -35.908 Base-Backbone interact. energy: 0.225 local terms energy: -62.004160 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -217.831787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.831787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.831787 (E_RNA) where: Base-Base interactions energy: -122.134 where: short stacking energy: -83.450 Base-Backbone interact. energy: -0.013 local terms energy: -97.087741 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -152.703443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.703443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.703443 (E_RNA) where: Base-Base interactions energy: -70.026 where: short stacking energy: -56.051 Base-Backbone interact. energy: -0.189 local terms energy: -82.488351 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -166.931056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.931056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.931056 (E_RNA) where: Base-Base interactions energy: -78.615 where: short stacking energy: -65.830 Base-Backbone interact. energy: 0.305 local terms energy: -88.652666 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -13.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -122.526207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.526207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.526207 (E_RNA) where: Base-Base interactions energy: -60.658 where: short stacking energy: -56.532 Base-Backbone interact. energy: -0.206 local terms energy: -62.134708 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -105.543161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.543161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.543161 (E_RNA) where: Base-Base interactions energy: -44.585 where: short stacking energy: -33.091 Base-Backbone interact. energy: -0.062 local terms energy: -61.500930 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -90.376554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.376554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.376554 (E_RNA) where: Base-Base interactions energy: -34.969 where: short stacking energy: -28.673 Base-Backbone interact. energy: -0.508 local terms energy: -54.900230 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: 3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -103.268375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.268375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.268375 (E_RNA) where: Base-Base interactions energy: -38.111 where: short stacking energy: -38.111 Base-Backbone interact. energy: -0.210 local terms energy: -65.025910 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -86.543110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.543110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.543110 (E_RNA) where: Base-Base interactions energy: -28.412 where: short stacking energy: -21.158 Base-Backbone interact. energy: -0.664 local terms energy: -57.466410 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: 4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -208.517835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.517835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.517835 (E_RNA) where: Base-Base interactions energy: -122.291 where: short stacking energy: -82.854 Base-Backbone interact. energy: -0.009 local terms energy: -86.700243 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -159.466902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.466902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.466902 (E_RNA) where: Base-Base interactions energy: -77.865 where: short stacking energy: -66.774 Base-Backbone interact. energy: 1.221 local terms energy: -83.221845 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -141.231946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.231946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.231946 (E_RNA) where: Base-Base interactions energy: -58.987 where: short stacking energy: -48.761 Base-Backbone interact. energy: -0.269 local terms energy: -81.975762 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -11.679 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: 7 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -148.161952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.161952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.161952 (E_RNA) where: Base-Base interactions energy: -79.619 where: short stacking energy: -50.324 Base-Backbone interact. energy: -0.102 local terms energy: -68.441167 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -109.118990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.118990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.118990 (E_RNA) where: Base-Base interactions energy: -59.291 where: short stacking energy: -43.512 Base-Backbone interact. energy: -1.600 local terms energy: -48.577091 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: 1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -103.233825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.233825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.233825 (E_RNA) where: Base-Base interactions energy: -40.591 where: short stacking energy: -38.711 Base-Backbone interact. energy: -0.583 local terms energy: -62.353140 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -6.538 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: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -107.799500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.799500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.799500 (E_RNA) where: Base-Base interactions energy: -46.962 where: short stacking energy: -44.755 Base-Backbone interact. energy: -0.095 local terms energy: -63.929537 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -86.826211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.826211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.826211 (E_RNA) where: Base-Base interactions energy: -29.022 where: short stacking energy: -22.106 Base-Backbone interact. energy: -1.289 local terms energy: -56.514778 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: 5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -210.127705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.127705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.127705 (E_RNA) where: Base-Base interactions energy: -113.990 where: short stacking energy: -72.274 Base-Backbone interact. energy: -0.481 local terms energy: -95.656595 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -22.604 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: 3 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -163.531700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.531700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.531700 (E_RNA) where: Base-Base interactions energy: -75.493 where: short stacking energy: -66.710 Base-Backbone interact. energy: -0.193 local terms energy: -87.845361 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -14.890 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: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -137.608153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.608153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.608153 (E_RNA) where: Base-Base interactions energy: -56.728 where: short stacking energy: -56.728 Base-Backbone interact. energy: 0.406 local terms energy: -81.286451 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -170.309023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.309023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.309023 (E_RNA) where: Base-Base interactions energy: -91.581 where: short stacking energy: -46.529 Base-Backbone interact. energy: -1.438 local terms energy: -77.290674 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -147.074944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.074944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.074944 (E_RNA) where: Base-Base interactions energy: -85.212 where: short stacking energy: -43.543 Base-Backbone interact. energy: -0.435 local terms energy: -61.427259 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -103.828186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.828186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.828186 (E_RNA) where: Base-Base interactions energy: -33.313 where: short stacking energy: -33.313 Base-Backbone interact. energy: 0.565 local terms energy: -72.121795 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -4.546 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: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -88.348710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.348710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.348710 (E_RNA) where: Base-Base interactions energy: -33.827 where: short stacking energy: -26.253 Base-Backbone interact. energy: 1.974 local terms energy: -58.310178 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: 4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -99.015710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.015710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.015710 (E_RNA) where: Base-Base interactions energy: -30.315 where: short stacking energy: -25.579 Base-Backbone interact. energy: -0.372 local terms energy: -68.505991 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -205.882707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.882707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.882707 (E_RNA) where: Base-Base interactions energy: -107.029 where: short stacking energy: -73.256 Base-Backbone interact. energy: -1.028 local terms energy: -98.112193 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -165.187869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.187869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.187869 (E_RNA) where: Base-Base interactions energy: -82.727 where: short stacking energy: -69.061 Base-Backbone interact. energy: -0.382 local terms energy: -82.078841 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -14.426 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: 7 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -169.383973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.383973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.383973 (E_RNA) where: Base-Base interactions energy: -97.500 where: short stacking energy: -56.983 Base-Backbone interact. energy: -0.721 local terms energy: -71.162619 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -2.424 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: 1 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -137.997584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.997584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.997584 (E_RNA) where: Base-Base interactions energy: -60.122 where: short stacking energy: -51.127 Base-Backbone interact. energy: -0.038 local terms energy: -78.595728 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -162.902619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.902619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.902619 (E_RNA) where: Base-Base interactions energy: -105.064 where: short stacking energy: -55.222 Base-Backbone interact. energy: 1.038 local terms energy: -60.592093 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -90.840652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.840652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.840652 (E_RNA) where: Base-Base interactions energy: -38.818 where: short stacking energy: -34.078 Base-Backbone interact. energy: -0.132 local terms energy: -51.893270 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -10.360 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: 1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -85.796290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.796290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.796290 (E_RNA) where: Base-Base interactions energy: -30.642 where: short stacking energy: -28.734 Base-Backbone interact. energy: -0.207 local terms energy: -56.308533 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -10.053 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -101.855967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.855967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.855967 (E_RNA) where: Base-Base interactions energy: -46.899 where: short stacking energy: -40.281 Base-Backbone interact. energy: -0.136 local terms energy: -56.998097 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: 1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -213.560545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.560545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.560545 (E_RNA) where: Base-Base interactions energy: -122.453 where: short stacking energy: -80.382 Base-Backbone interact. energy: -0.031 local terms energy: -91.076578 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -175.276543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.276543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.276543 (E_RNA) where: Base-Base interactions energy: -99.225 where: short stacking energy: -44.184 Base-Backbone interact. energy: 1.192 local terms energy: -77.242908 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -145.949486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.949486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.949486 (E_RNA) where: Base-Base interactions energy: -67.379 where: short stacking energy: -54.040 Base-Backbone interact. energy: -0.376 local terms energy: -78.194653 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -189.363973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.363973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.363973 (E_RNA) where: Base-Base interactions energy: -112.672 where: short stacking energy: -54.373 Base-Backbone interact. energy: -0.253 local terms energy: -76.828433 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -5.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -121.887161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.887161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.887161 (E_RNA) where: Base-Base interactions energy: -62.321 where: short stacking energy: -47.396 Base-Backbone interact. energy: 0.346 local terms energy: -59.912533 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -5.789 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: 6 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -110.082312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.082312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.082312 (E_RNA) where: Base-Base interactions energy: -45.168 where: short stacking energy: -41.919 Base-Backbone interact. energy: -0.543 local terms energy: -64.372122 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -112.375138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.375138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.375138 (E_RNA) where: Base-Base interactions energy: -58.259 where: short stacking energy: -50.155 Base-Backbone interact. energy: -0.103 local terms energy: -54.012934 where: bonds (distance) C4'-P energy: -9.426 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -83.024847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.024847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.024847 (E_RNA) where: Base-Base interactions energy: -26.112 where: short stacking energy: -21.874 Base-Backbone interact. energy: 0.236 local terms energy: -59.843283 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: 1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -215.270387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.270387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.270387 (E_RNA) where: Base-Base interactions energy: -122.369 where: short stacking energy: -71.022 Base-Backbone interact. energy: 1.430 local terms energy: -94.332111 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -171.032791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.032791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.032791 (E_RNA) where: Base-Base interactions energy: -98.436 where: short stacking energy: -48.982 Base-Backbone interact. energy: -0.511 local terms energy: -72.085312 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -195.389387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.389387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.389387 (E_RNA) where: Base-Base interactions energy: -126.596 where: short stacking energy: -58.046 Base-Backbone interact. energy: -0.468 local terms energy: -68.668259 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -6.641 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: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -157.380713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.380713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.380713 (E_RNA) where: Base-Base interactions energy: -81.110 where: short stacking energy: -58.535 Base-Backbone interact. energy: -0.064 local terms energy: -76.206121 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -14.990 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -96.906599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.906599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.906599 (E_RNA) where: Base-Base interactions energy: -33.809 where: short stacking energy: -29.616 Base-Backbone interact. energy: -0.249 local terms energy: -64.140092 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -107.939249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.939249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.939249 (E_RNA) where: Base-Base interactions energy: -44.513 where: short stacking energy: -36.817 Base-Backbone interact. energy: -0.436 local terms energy: -62.990407 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -92.416437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.416437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.416437 (E_RNA) where: Base-Base interactions energy: -40.658 where: short stacking energy: -25.511 Base-Backbone interact. energy: -0.354 local terms energy: -51.404243 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -2.401 tors. eta vs tors. theta energy: -1.063 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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -93.584286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.584286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.584286 (E_RNA) where: Base-Base interactions energy: -50.721 where: short stacking energy: -15.568 Base-Backbone interact. energy: -1.003 local terms energy: -42.002078 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -9.082 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: 5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -222.969100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.969100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.969100 (E_RNA) where: Base-Base interactions energy: -128.333 where: short stacking energy: -89.214 Base-Backbone interact. energy: -0.010 local terms energy: -94.626532 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -20.847 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: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -217.738470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.738470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.738470 (E_RNA) where: Base-Base interactions energy: -134.457 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.008 local terms energy: -84.727863 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -170.298190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.298190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.298190 (E_RNA) where: Base-Base interactions energy: -88.922 where: short stacking energy: -55.241 Base-Backbone interact. energy: -0.181 local terms energy: -81.349609 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -149.899521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.899521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.899521 (E_RNA) where: Base-Base interactions energy: -79.639 where: short stacking energy: -75.447 Base-Backbone interact. energy: 1.206 local terms energy: -71.919580 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -93.472881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.472881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.472881 (E_RNA) where: Base-Base interactions energy: -35.153 where: short stacking energy: -29.963 Base-Backbone interact. energy: -0.239 local terms energy: -58.080688 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: 4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -115.559342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.559342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.559342 (E_RNA) where: Base-Base interactions energy: -53.150 where: short stacking energy: -40.890 Base-Backbone interact. energy: 1.473 local terms energy: -63.882326 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -92.998903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.998903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.998903 (E_RNA) where: Base-Base interactions energy: -44.482 where: short stacking energy: -35.746 Base-Backbone interact. energy: 0.600 local terms energy: -49.498668 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: 3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -97.682687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.682687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.682687 (E_RNA) where: Base-Base interactions energy: -37.847 where: short stacking energy: -27.636 Base-Backbone interact. energy: -0.601 local terms energy: -59.234805 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -10.109 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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -223.243924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.243924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.243924 (E_RNA) where: Base-Base interactions energy: -129.537 where: short stacking energy: -86.891 Base-Backbone interact. energy: -2.038 local terms energy: -91.669130 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -11.892 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: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -230.489269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.489269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.489269 (E_RNA) where: Base-Base interactions energy: -141.846 where: short stacking energy: -84.148 Base-Backbone interact. energy: -0.001 local terms energy: -88.641668 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -160.426610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.426610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.426610 (E_RNA) where: Base-Base interactions energy: -73.545 where: short stacking energy: -63.549 Base-Backbone interact. energy: -0.216 local terms energy: -86.665821 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -11.280 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: 7 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -130.384519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.384519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.384519 (E_RNA) where: Base-Base interactions energy: -69.095 where: short stacking energy: -38.449 Base-Backbone interact. energy: -0.247 local terms energy: -61.749697 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -114.644941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.644941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.644941 (E_RNA) where: Base-Base interactions energy: -53.966 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.276 local terms energy: -60.402217 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: 3.610 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -109.145031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.145031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.145031 (E_RNA) where: Base-Base interactions energy: -42.467 where: short stacking energy: -35.417 Base-Backbone interact. energy: -0.387 local terms energy: -66.291230 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -95.453286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.453286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.453286 (E_RNA) where: Base-Base interactions energy: -44.856 where: short stacking energy: -32.316 Base-Backbone interact. energy: -0.343 local terms energy: -51.901358 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: 2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -86.805136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.805136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.805136 (E_RNA) where: Base-Base interactions energy: -31.284 where: short stacking energy: -31.284 Base-Backbone interact. energy: 0.227 local terms energy: -56.364311 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -200.776340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.776340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.776340 (E_RNA) where: Base-Base interactions energy: -112.976 where: short stacking energy: -74.535 Base-Backbone interact. energy: -0.047 local terms energy: -87.753386 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -232.460659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.460659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.460659 (E_RNA) where: Base-Base interactions energy: -150.006 where: short stacking energy: -76.639 Base-Backbone interact. energy: -0.431 local terms energy: -82.024018 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -153.852432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.852432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.852432 (E_RNA) where: Base-Base interactions energy: -80.739 where: short stacking energy: -66.573 Base-Backbone interact. energy: -0.614 local terms energy: -73.253179 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -119.689084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.689084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.689084 (E_RNA) where: Base-Base interactions energy: -51.949 where: short stacking energy: -44.680 Base-Backbone interact. energy: -0.328 local terms energy: -67.412339 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -8.708 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: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -159.945007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.945007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.945007 (E_RNA) where: Base-Base interactions energy: -92.507 where: short stacking energy: -52.435 Base-Backbone interact. energy: -0.673 local terms energy: -66.931960 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -128.274487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.274487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.274487 (E_RNA) where: Base-Base interactions energy: -70.861 where: short stacking energy: -37.344 Base-Backbone interact. energy: -0.369 local terms energy: -57.044312 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -97.333437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.333437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.333437 (E_RNA) where: Base-Base interactions energy: -42.118 where: short stacking energy: -41.661 Base-Backbone interact. energy: 0.995 local terms energy: -56.211335 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: 1.429 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: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -93.467040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.467040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.467040 (E_RNA) where: Base-Base interactions energy: -42.193 where: short stacking energy: -33.145 Base-Backbone interact. energy: -0.228 local terms energy: -51.045612 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: 0.573 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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -250.279901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.279901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.279901 (E_RNA) where: Base-Base interactions energy: -158.530 where: short stacking energy: -76.577 Base-Backbone interact. energy: -0.277 local terms energy: -91.472868 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -201.159224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.159224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.159224 (E_RNA) where: Base-Base interactions energy: -110.821 where: short stacking energy: -77.838 Base-Backbone interact. energy: -0.533 local terms energy: -89.805752 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -16.703 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: 3 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -149.277660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.277660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.277660 (E_RNA) where: Base-Base interactions energy: -75.667 where: short stacking energy: -63.932 Base-Backbone interact. energy: -0.363 local terms energy: -73.246970 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -9.840 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: 7 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -136.086017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.086017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.086017 (E_RNA) where: Base-Base interactions energy: -58.785 where: short stacking energy: -44.542 Base-Backbone interact. energy: -0.282 local terms energy: -77.019639 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -10.849 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: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -160.159621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.159621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.159621 (E_RNA) where: Base-Base interactions energy: -95.799 where: short stacking energy: -44.102 Base-Backbone interact. energy: -0.628 local terms energy: -63.732813 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -98.357105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.357105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.357105 (E_RNA) where: Base-Base interactions energy: -42.498 where: short stacking energy: -39.652 Base-Backbone interact. energy: -0.331 local terms energy: -55.719497 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: 1.626 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -91.598220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.598220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.598220 (E_RNA) where: Base-Base interactions energy: -45.846 where: short stacking energy: -29.167 Base-Backbone interact. energy: 5.596 local terms energy: -51.348374 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: 1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -82.610841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.610841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.610841 (E_RNA) where: Base-Base interactions energy: -26.170 where: short stacking energy: -26.170 Base-Backbone interact. energy: -0.060 local terms energy: -56.381667 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -256.987318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.987318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.987318 (E_RNA) where: Base-Base interactions energy: -164.198 where: short stacking energy: -82.144 Base-Backbone interact. energy: -0.033 local terms energy: -92.756335 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -20.866 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: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -203.382443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.382443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.382443 (E_RNA) where: Base-Base interactions energy: -113.278 where: short stacking energy: -71.575 Base-Backbone interact. energy: -0.314 local terms energy: -90.059032 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -166.020413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.020413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.020413 (E_RNA) where: Base-Base interactions energy: -80.040 where: short stacking energy: -63.848 Base-Backbone interact. energy: -0.283 local terms energy: -87.603746 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -212.726195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.726195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.726195 (E_RNA) where: Base-Base interactions energy: -133.432 where: short stacking energy: -70.048 Base-Backbone interact. energy: 1.127 local terms energy: -80.500123 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -143.149437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.149437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.149437 (E_RNA) where: Base-Base interactions energy: -85.040 where: short stacking energy: -43.498 Base-Backbone interact. energy: -0.400 local terms energy: -57.709824 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -5.781 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: 5 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -99.548695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.548695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.548695 (E_RNA) where: Base-Base interactions energy: -37.834 where: short stacking energy: -33.250 Base-Backbone interact. energy: -0.594 local terms energy: -61.121026 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: 3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -84.361683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.361683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.361683 (E_RNA) where: Base-Base interactions energy: -31.374 where: short stacking energy: -31.100 Base-Backbone interact. energy: 1.627 local terms energy: -55.535508 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -8.535 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -70.124302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.124302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.124302 (E_RNA) where: Base-Base interactions energy: -25.780 where: short stacking energy: -22.680 Base-Backbone interact. energy: 0.351 local terms energy: -44.696032 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: 2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -253.912412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.912412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.912412 (E_RNA) where: Base-Base interactions energy: -164.690 where: short stacking energy: -86.364 Base-Backbone interact. energy: -0.030 local terms energy: -89.191707 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -23.118 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: 4 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -197.256065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.256065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.256065 (E_RNA) where: Base-Base interactions energy: -115.529 where: short stacking energy: -76.682 Base-Backbone interact. energy: -0.306 local terms energy: -83.179292 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -228.889809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.889809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.889809 (E_RNA) where: Base-Base interactions energy: -139.667 where: short stacking energy: -74.934 Base-Backbone interact. energy: -0.707 local terms energy: -88.548622 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -165.355924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.355924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.355924 (E_RNA) where: Base-Base interactions energy: -92.690 where: short stacking energy: -65.179 Base-Backbone interact. energy: 2.471 local terms energy: -75.151996 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -100.253211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.253211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.253211 (E_RNA) where: Base-Base interactions energy: -40.638 where: short stacking energy: -39.472 Base-Backbone interact. energy: -0.189 local terms energy: -59.426042 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: 5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -148.094508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.094508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.094508 (E_RNA) where: Base-Base interactions energy: -81.935 where: short stacking energy: -48.906 Base-Backbone interact. energy: 0.616 local terms energy: -66.776424 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -91.589868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.589868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.589868 (E_RNA) where: Base-Base interactions energy: -34.779 where: short stacking energy: -20.207 Base-Backbone interact. energy: -0.516 local terms energy: -56.294204 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -2.690 tors. eta vs tors. theta energy: 3.883 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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -64.204387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.204387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.204387 (E_RNA) where: Base-Base interactions energy: -21.403 where: short stacking energy: -18.667 Base-Backbone interact. energy: 2.392 local terms energy: -45.193707 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: 6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -243.953352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.953352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.953352 (E_RNA) where: Base-Base interactions energy: -160.267 where: short stacking energy: -80.256 Base-Backbone interact. energy: -0.104 local terms energy: -83.582499 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -18.673 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: 2 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -241.675243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.675243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.675243 (E_RNA) where: Base-Base interactions energy: -144.279 where: short stacking energy: -77.578 Base-Backbone interact. energy: 0.024 local terms energy: -97.419805 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -191.090709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.090709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.090709 (E_RNA) where: Base-Base interactions energy: -113.875 where: short stacking energy: -75.443 Base-Backbone interact. energy: -0.740 local terms energy: -80.476843 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -158.935837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.935837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.935837 (E_RNA) where: Base-Base interactions energy: -77.909 where: short stacking energy: -55.484 Base-Backbone interact. energy: 0.035 local terms energy: -81.441787 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -10.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -111.831744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.831744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.831744 (E_RNA) where: Base-Base interactions energy: -52.399 where: short stacking energy: -50.186 Base-Backbone interact. energy: -0.768 local terms energy: -59.335839 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -126.359609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.359609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.359609 (E_RNA) where: Base-Base interactions energy: -50.839 where: short stacking energy: -39.769 Base-Backbone interact. energy: -0.572 local terms energy: -74.948019 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: 0.285 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -92.762190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.762190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.762190 (E_RNA) where: Base-Base interactions energy: -44.666 where: short stacking energy: -36.461 Base-Backbone interact. energy: -0.510 local terms energy: -47.675114 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -9.433 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: 3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -107.688395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.688395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.688395 (E_RNA) where: Base-Base interactions energy: -43.933 where: short stacking energy: -43.933 Base-Backbone interact. energy: -0.304 local terms energy: -64.200867 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -4.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -246.712863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.712863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.712863 (E_RNA) where: Base-Base interactions energy: -167.177 where: short stacking energy: -83.547 Base-Backbone interact. energy: -0.163 local terms energy: -79.842883 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -224.403697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.403697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.403697 (E_RNA) where: Base-Base interactions energy: -142.447 where: short stacking energy: -74.790 Base-Backbone interact. energy: -0.060 local terms energy: -81.896960 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -186.120984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.120984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.120984 (E_RNA) where: Base-Base interactions energy: -107.418 where: short stacking energy: -64.395 Base-Backbone interact. energy: 0.505 local terms energy: -79.951156 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -12.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -151.496488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.496488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.496488 (E_RNA) where: Base-Base interactions energy: -73.100 where: short stacking energy: -44.870 Base-Backbone interact. energy: -0.175 local terms energy: -78.448003 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -145.756208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.756208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.756208 (E_RNA) where: Base-Base interactions energy: -72.916 where: short stacking energy: -36.563 Base-Backbone interact. energy: 0.430 local terms energy: -74.931602 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -118.157056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.157056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.157056 (E_RNA) where: Base-Base interactions energy: -48.033 where: short stacking energy: -48.033 Base-Backbone interact. energy: 1.071 local terms energy: -71.839302 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -104.426932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.426932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.426932 (E_RNA) where: Base-Base interactions energy: -48.956 where: short stacking energy: -43.270 Base-Backbone interact. energy: 1.009 local terms energy: -56.479680 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -11.719 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: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -79.027708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.027708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.027708 (E_RNA) where: Base-Base interactions energy: -22.859 where: short stacking energy: -17.909 Base-Backbone interact. energy: 1.724 local terms energy: -58.210667 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: 9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -239.935616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.935616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.935616 (E_RNA) where: Base-Base interactions energy: -150.860 where: short stacking energy: -79.029 Base-Backbone interact. energy: -0.755 local terms energy: -88.414795 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -234.724042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.724042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.724042 (E_RNA) where: Base-Base interactions energy: -152.878 where: short stacking energy: -72.749 Base-Backbone interact. energy: -0.148 local terms energy: -82.483532 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -184.637912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.637912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.637912 (E_RNA) where: Base-Base interactions energy: -100.688 where: short stacking energy: -65.401 Base-Backbone interact. energy: -0.319 local terms energy: -83.631352 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -149.375208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.375208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.375208 (E_RNA) where: Base-Base interactions energy: -81.570 where: short stacking energy: -40.374 Base-Backbone interact. energy: 0.778 local terms energy: -73.095503 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -128.701779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.701779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.701779 (E_RNA) where: Base-Base interactions energy: -62.889 where: short stacking energy: -29.869 Base-Backbone interact. energy: 1.842 local terms energy: -67.655069 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: 1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -84.985780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.985780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.985780 (E_RNA) where: Base-Base interactions energy: -27.785 where: short stacking energy: -26.534 Base-Backbone interact. energy: -0.533 local terms energy: -56.668425 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: 3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -100.862472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.862472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.862472 (E_RNA) where: Base-Base interactions energy: -41.991 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.250 local terms energy: -61.690712 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -91.432008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.432008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.432008 (E_RNA) where: Base-Base interactions energy: -42.874 where: short stacking energy: -24.318 Base-Backbone interact. energy: -0.234 local terms energy: -48.943437 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -8.077 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: 3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -229.938448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.938448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.938448 (E_RNA) where: Base-Base interactions energy: -141.324 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.275 local terms energy: -88.339027 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -14.638 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -243.378130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.378130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.378130 (E_RNA) where: Base-Base interactions energy: -160.903 where: short stacking energy: -72.721 Base-Backbone interact. energy: -0.157 local terms energy: -82.318335 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -164.680621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.680621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.680621 (E_RNA) where: Base-Base interactions energy: -97.038 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.292 local terms energy: -67.350869 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -11.842 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: 28 Temperature: 1.092857 Total energy: -150.956512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.956512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.956512 (E_RNA) where: Base-Base interactions energy: -75.547 where: short stacking energy: -44.555 Base-Backbone interact. energy: -2.099 local terms energy: -73.311028 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -2.441 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: 3 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -125.909996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.909996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.909996 (E_RNA) where: Base-Base interactions energy: -60.606 where: short stacking energy: -39.621 Base-Backbone interact. energy: -0.391 local terms energy: -64.912104 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -106.483024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.483024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.483024 (E_RNA) where: Base-Base interactions energy: -49.785 where: short stacking energy: -43.738 Base-Backbone interact. energy: -1.168 local terms energy: -58.245163 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -101.632397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.632397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.632397 (E_RNA) where: Base-Base interactions energy: -49.480 where: short stacking energy: -28.959 Base-Backbone interact. energy: 0.165 local terms energy: -52.653157 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -100.108485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.108485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.108485 (E_RNA) where: Base-Base interactions energy: -53.552 where: short stacking energy: -32.192 Base-Backbone interact. energy: -0.545 local terms energy: -46.011247 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -2.577 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -236.505087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.505087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.505087 (E_RNA) where: Base-Base interactions energy: -155.384 where: short stacking energy: -89.829 Base-Backbone interact. energy: 1.561 local terms energy: -82.681908 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -231.264348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.264348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.264348 (E_RNA) where: Base-Base interactions energy: -147.309 where: short stacking energy: -70.928 Base-Backbone interact. energy: 0.073 local terms energy: -84.028637 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -167.242128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.242128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.242128 (E_RNA) where: Base-Base interactions energy: -93.681 where: short stacking energy: -47.749 Base-Backbone interact. energy: -0.669 local terms energy: -73.149634 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -163.033489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.033489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.033489 (E_RNA) where: Base-Base interactions energy: -87.019 where: short stacking energy: -45.500 Base-Backbone interact. energy: -0.770 local terms energy: -75.244124 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -3.428 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -118.558106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.558106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.558106 (E_RNA) where: Base-Base interactions energy: -51.333 where: short stacking energy: -39.412 Base-Backbone interact. energy: -0.206 local terms energy: -67.019235 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -1.906 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: 7 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -102.983126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.983126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.983126 (E_RNA) where: Base-Base interactions energy: -29.891 where: short stacking energy: -27.360 Base-Backbone interact. energy: -0.583 local terms energy: -72.986563 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -98.585723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.585723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.585723 (E_RNA) where: Base-Base interactions energy: -37.763 where: short stacking energy: -34.357 Base-Backbone interact. energy: 0.401 local terms energy: -61.395011 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -99.358559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.358559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.358559 (E_RNA) where: Base-Base interactions energy: -33.400 where: short stacking energy: -30.858 Base-Backbone interact. energy: -0.211 local terms energy: -65.748254 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -15.748 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: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -240.763324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.763324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.763324 (E_RNA) where: Base-Base interactions energy: -151.550 where: short stacking energy: -87.976 Base-Backbone interact. energy: -0.166 local terms energy: -89.048025 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -215.941529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.941529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.941529 (E_RNA) where: Base-Base interactions energy: -130.946 where: short stacking energy: -70.607 Base-Backbone interact. energy: -0.509 local terms energy: -84.486830 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -187.612206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.612206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.612206 (E_RNA) where: Base-Base interactions energy: -115.482 where: short stacking energy: -52.440 Base-Backbone interact. energy: -1.294 local terms energy: -70.836717 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -7.705 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: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -165.733424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.733424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.733424 (E_RNA) where: Base-Base interactions energy: -96.386 where: short stacking energy: -52.126 Base-Backbone interact. energy: -0.334 local terms energy: -69.173003 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -2.560 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -146.782828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.782828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.782828 (E_RNA) where: Base-Base interactions energy: -67.030 where: short stacking energy: -44.878 Base-Backbone interact. energy: -0.556 local terms energy: -81.138917 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -95.200150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.200150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.200150 (E_RNA) where: Base-Base interactions energy: -32.146 where: short stacking energy: -31.279 Base-Backbone interact. energy: -0.378 local terms energy: -64.440655 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: 0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -99.632077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.632077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.632077 (E_RNA) where: Base-Base interactions energy: -36.749 where: short stacking energy: -33.901 Base-Backbone interact. energy: -0.294 local terms energy: -62.589913 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -88.060061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.060061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.060061 (E_RNA) where: Base-Base interactions energy: -35.837 where: short stacking energy: -29.431 Base-Backbone interact. energy: -0.223 local terms energy: -52.427217 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: 1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -238.833257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.833257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.833257 (E_RNA) where: Base-Base interactions energy: -146.441 where: short stacking energy: -83.684 Base-Backbone interact. energy: -0.425 local terms energy: -93.247982 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -223.305785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.305785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.305785 (E_RNA) where: Base-Base interactions energy: -140.747 where: short stacking energy: -88.896 Base-Backbone interact. energy: -0.032 local terms energy: -82.526467 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -187.062209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.062209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.062209 (E_RNA) where: Base-Base interactions energy: -109.785 where: short stacking energy: -51.745 Base-Backbone interact. energy: -0.694 local terms energy: -76.583350 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -178.746640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.746640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.746640 (E_RNA) where: Base-Base interactions energy: -93.836 where: short stacking energy: -69.073 Base-Backbone interact. energy: -0.198 local terms energy: -84.712436 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -148.563828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.563828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.563828 (E_RNA) where: Base-Base interactions energy: -84.737 where: short stacking energy: -53.458 Base-Backbone interact. energy: -0.284 local terms energy: -63.542514 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -86.050620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.050620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.050620 (E_RNA) where: Base-Base interactions energy: -39.955 where: short stacking energy: -28.124 Base-Backbone interact. energy: -0.765 local terms energy: -45.330536 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: 7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -90.050874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.050874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.050874 (E_RNA) where: Base-Base interactions energy: -33.100 where: short stacking energy: -32.509 Base-Backbone interact. energy: -1.276 local terms energy: -55.675347 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -97.106470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.106470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.106470 (E_RNA) where: Base-Base interactions energy: -44.196 where: short stacking energy: -26.363 Base-Backbone interact. energy: 0.511 local terms energy: -55.472914 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -2.088 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -241.975813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.975813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.975813 (E_RNA) where: Base-Base interactions energy: -150.884 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.295 local terms energy: -90.796978 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -223.039269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.039269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.039269 (E_RNA) where: Base-Base interactions energy: -137.675 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.009 local terms energy: -86.154094 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -213.382562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.382562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.382562 (E_RNA) where: Base-Base interactions energy: -142.495 where: short stacking energy: -64.664 Base-Backbone interact. energy: -0.121 local terms energy: -70.766995 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -156.161865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.161865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.161865 (E_RNA) where: Base-Base interactions energy: -85.057 where: short stacking energy: -50.763 Base-Backbone interact. energy: -0.463 local terms energy: -70.641819 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -161.360107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.360107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.360107 (E_RNA) where: Base-Base interactions energy: -81.404 where: short stacking energy: -45.474 Base-Backbone interact. energy: -0.536 local terms energy: -79.420590 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -96.009551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.009551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.009551 (E_RNA) where: Base-Base interactions energy: -39.809 where: short stacking energy: -32.205 Base-Backbone interact. energy: -0.151 local terms energy: -57.042364 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -90.149566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.149566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.149566 (E_RNA) where: Base-Base interactions energy: -36.749 where: short stacking energy: -32.864 Base-Backbone interact. energy: 0.080 local terms energy: -53.480345 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -1.853 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: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -88.926798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.926798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.926798 (E_RNA) where: Base-Base interactions energy: -30.522 where: short stacking energy: -25.701 Base-Backbone interact. energy: -0.778 local terms energy: -57.626808 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: 1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -247.838381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.838381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.838381 (E_RNA) where: Base-Base interactions energy: -150.515 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.021 local terms energy: -97.318154 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -219.010942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.010942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.010942 (E_RNA) where: Base-Base interactions energy: -154.498 where: short stacking energy: -72.500 Base-Backbone interact. energy: -0.222 local terms energy: -64.290647 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -3.111 tors. eta vs tors. theta energy: -10.209 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: 33 Temperature: 1.028571 Total energy: -221.129946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.129946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.129946 (E_RNA) where: Base-Base interactions energy: -130.662 where: short stacking energy: -68.938 Base-Backbone interact. energy: -0.005 local terms energy: -90.462977 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -15.566 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -154.283471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.283471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.283471 (E_RNA) where: Base-Base interactions energy: -89.757 where: short stacking energy: -43.688 Base-Backbone interact. energy: -1.447 local terms energy: -63.323534 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -10.930 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -160.210911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.210911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.210911 (E_RNA) where: Base-Base interactions energy: -95.464 where: short stacking energy: -58.454 Base-Backbone interact. energy: -0.453 local terms energy: -64.293611 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -11.664 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: 7 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -104.100525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.100525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.100525 (E_RNA) where: Base-Base interactions energy: -33.756 where: short stacking energy: -24.670 Base-Backbone interact. energy: -0.109 local terms energy: -70.235814 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -86.036404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.036404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.036404 (E_RNA) where: Base-Base interactions energy: -37.346 where: short stacking energy: -33.651 Base-Backbone interact. energy: 0.728 local terms energy: -49.417953 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -8.914 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: 4.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -84.890877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.890877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.890877 (E_RNA) where: Base-Base interactions energy: -32.006 where: short stacking energy: -26.604 Base-Backbone interact. energy: -0.573 local terms energy: -54.027589 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -1.897 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -242.859426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.859426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.859426 (E_RNA) where: Base-Base interactions energy: -159.746 where: short stacking energy: -80.030 Base-Backbone interact. energy: -0.796 local terms energy: -82.317629 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -230.488749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.488749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.488749 (E_RNA) where: Base-Base interactions energy: -140.569 where: short stacking energy: -94.303 Base-Backbone interact. energy: -0.479 local terms energy: -89.440848 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -19.395 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: 8 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -225.460212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.460212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.460212 (E_RNA) where: Base-Base interactions energy: -141.682 where: short stacking energy: -73.417 Base-Backbone interact. energy: -0.265 local terms energy: -83.513642 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -187.114588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.114588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.114588 (E_RNA) where: Base-Base interactions energy: -108.969 where: short stacking energy: -66.276 Base-Backbone interact. energy: -0.191 local terms energy: -77.954047 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -12.805 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: 3 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -170.677844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.677844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.677844 (E_RNA) where: Base-Base interactions energy: -98.248 where: short stacking energy: -48.922 Base-Backbone interact. energy: -1.116 local terms energy: -72.130007 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -125.247135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.247135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.247135 (E_RNA) where: Base-Base interactions energy: -59.607 where: short stacking energy: -49.933 Base-Backbone interact. energy: -0.073 local terms energy: -66.159161 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -95.259432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.259432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.259432 (E_RNA) where: Base-Base interactions energy: -40.073 where: short stacking energy: -36.599 Base-Backbone interact. energy: 0.671 local terms energy: -55.857241 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: 0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -99.069197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.069197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.069197 (E_RNA) where: Base-Base interactions energy: -45.594 where: short stacking energy: -31.718 Base-Backbone interact. energy: 0.434 local terms energy: -53.909663 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -10.791 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: 1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -247.953725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.953725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.953725 (E_RNA) where: Base-Base interactions energy: -157.810 where: short stacking energy: -77.752 Base-Backbone interact. energy: -0.186 local terms energy: -89.957892 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -231.628894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.628894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.628894 (E_RNA) where: Base-Base interactions energy: -143.652 where: short stacking energy: -84.214 Base-Backbone interact. energy: -0.040 local terms energy: -88.163198 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -220.764861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.764861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.764861 (E_RNA) where: Base-Base interactions energy: -137.246 where: short stacking energy: -74.396 Base-Backbone interact. energy: -0.393 local terms energy: -83.125441 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -13.303 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: 35 Temperature: 1.092857 Total energy: -157.732077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.732077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.732077 (E_RNA) where: Base-Base interactions energy: -87.142 where: short stacking energy: -57.676 Base-Backbone interact. energy: -0.370 local terms energy: -70.220010 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -165.649643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.649643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.649643 (E_RNA) where: Base-Base interactions energy: -93.704 where: short stacking energy: -52.747 Base-Backbone interact. energy: -0.210 local terms energy: -72.452068 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -117.609190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.609190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.609190 (E_RNA) where: Base-Base interactions energy: -49.458 where: short stacking energy: -44.107 Base-Backbone interact. energy: -0.025 local terms energy: -69.304356 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -11.570 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: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -111.285994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.285994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.285994 (E_RNA) where: Base-Base interactions energy: -50.532 where: short stacking energy: -36.316 Base-Backbone interact. energy: -0.733 local terms energy: -60.020570 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -10.959 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -85.046654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.046654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.046654 (E_RNA) where: Base-Base interactions energy: -40.450 where: short stacking energy: -30.518 Base-Backbone interact. energy: -0.532 local terms energy: -45.642617 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: 0.290 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -256.329027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.329027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.329027 (E_RNA) where: Base-Base interactions energy: -159.455 where: short stacking energy: -84.709 Base-Backbone interact. energy: -0.461 local terms energy: -96.413101 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -223.902653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.902653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.902653 (E_RNA) where: Base-Base interactions energy: -133.835 where: short stacking energy: -77.579 Base-Backbone interact. energy: 0.003 local terms energy: -90.199004 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -212.448343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.448343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.448343 (E_RNA) where: Base-Base interactions energy: -124.921 where: short stacking energy: -64.273 Base-Backbone interact. energy: -0.507 local terms energy: -87.021014 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -164.859461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.859461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.859461 (E_RNA) where: Base-Base interactions energy: -94.360 where: short stacking energy: -63.498 Base-Backbone interact. energy: -0.071 local terms energy: -70.428170 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -5.618 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: 4 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -159.500514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.500514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.500514 (E_RNA) where: Base-Base interactions energy: -96.799 where: short stacking energy: -50.324 Base-Backbone interact. energy: -1.096 local terms energy: -61.605297 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -6.923 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: 7 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -93.066526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.066526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.066526 (E_RNA) where: Base-Base interactions energy: -33.456 where: short stacking energy: -23.593 Base-Backbone interact. energy: -0.277 local terms energy: -59.921467 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: 3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -97.496894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.496894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.496894 (E_RNA) where: Base-Base interactions energy: -49.272 where: short stacking energy: -20.207 Base-Backbone interact. energy: 1.000 local terms energy: -49.224165 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: 6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -90.552932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.552932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.552932 (E_RNA) where: Base-Base interactions energy: -39.011 where: short stacking energy: -33.326 Base-Backbone interact. energy: -0.272 local terms energy: -52.119544 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -6.199 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: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -257.000482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.000482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.000482 (E_RNA) where: Base-Base interactions energy: -170.141 where: short stacking energy: -82.662 Base-Backbone interact. energy: -0.144 local terms energy: -86.715383 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -224.888059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.888059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.888059 (E_RNA) where: Base-Base interactions energy: -138.749 where: short stacking energy: -67.274 Base-Backbone interact. energy: -0.094 local terms energy: -86.045647 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -208.715480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.715480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.715480 (E_RNA) where: Base-Base interactions energy: -121.277 where: short stacking energy: -69.783 Base-Backbone interact. energy: -0.899 local terms energy: -86.539169 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -177.117422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.117422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.117422 (E_RNA) where: Base-Base interactions energy: -117.554 where: short stacking energy: -64.422 Base-Backbone interact. energy: 0.923 local terms energy: -60.486181 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -159.384955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.384955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.384955 (E_RNA) where: Base-Base interactions energy: -95.626 where: short stacking energy: -42.770 Base-Backbone interact. energy: -0.172 local terms energy: -64.548271 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -12.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -96.038262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.038262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.038262 (E_RNA) where: Base-Base interactions energy: -42.728 where: short stacking energy: -23.038 Base-Backbone interact. energy: 2.949 local terms energy: -56.385102 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: 3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -106.672587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.672587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.672587 (E_RNA) where: Base-Base interactions energy: -52.689 where: short stacking energy: -32.717 Base-Backbone interact. energy: -0.058 local terms energy: -53.925607 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -3.495 tors. eta vs tors. theta energy: 0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -87.403687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.403687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.403687 (E_RNA) where: Base-Base interactions energy: -30.276 where: short stacking energy: -28.568 Base-Backbone interact. energy: 0.391 local terms energy: -57.518094 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -8.270 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: 2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -259.503066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.503066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.503066 (E_RNA) where: Base-Base interactions energy: -172.069 where: short stacking energy: -84.769 Base-Backbone interact. energy: -0.175 local terms energy: -87.258707 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -225.320697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.320697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.320697 (E_RNA) where: Base-Base interactions energy: -144.011 where: short stacking energy: -79.988 Base-Backbone interact. energy: -0.088 local terms energy: -81.221868 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -16.431 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: 3 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -189.486368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.486368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.486368 (E_RNA) where: Base-Base interactions energy: -115.830 where: short stacking energy: -62.415 Base-Backbone interact. energy: -0.819 local terms energy: -72.838173 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -197.319739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.319739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.319739 (E_RNA) where: Base-Base interactions energy: -116.618 where: short stacking energy: -61.328 Base-Backbone interact. energy: -0.113 local terms energy: -80.588694 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -15.245 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -154.217210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.217210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.217210 (E_RNA) where: Base-Base interactions energy: -89.029 where: short stacking energy: -39.393 Base-Backbone interact. energy: 0.757 local terms energy: -66.402258 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -84.652082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.652082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.652082 (E_RNA) where: Base-Base interactions energy: -35.004 where: short stacking energy: -30.507 Base-Backbone interact. energy: -0.533 local terms energy: -49.115299 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: 1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -94.068752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.068752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.068752 (E_RNA) where: Base-Base interactions energy: -34.989 where: short stacking energy: -30.416 Base-Backbone interact. energy: 0.629 local terms energy: -61.133675 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: 2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -95.538069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.538069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.538069 (E_RNA) where: Base-Base interactions energy: -36.486 where: short stacking energy: -25.291 Base-Backbone interact. energy: 1.525 local terms energy: -60.667047 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -258.041759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.041759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.041759 (E_RNA) where: Base-Base interactions energy: -175.368 where: short stacking energy: -82.653 Base-Backbone interact. energy: -0.299 local terms energy: -82.375144 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -18.075 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: 8 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -219.041248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.041248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.041248 (E_RNA) where: Base-Base interactions energy: -130.426 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.714 local terms energy: -88.225152 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -198.661839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.661839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.661839 (E_RNA) where: Base-Base interactions energy: -115.690 where: short stacking energy: -62.298 Base-Backbone interact. energy: -0.912 local terms energy: -83.249500 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -213.944994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.944994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.944994 (E_RNA) where: Base-Base interactions energy: -130.296 where: short stacking energy: -69.104 Base-Backbone interact. energy: -0.572 local terms energy: -83.384806 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -14.464 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: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -158.155871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.155871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.155871 (E_RNA) where: Base-Base interactions energy: -81.619 where: short stacking energy: -38.156 Base-Backbone interact. energy: -0.216 local terms energy: -76.320191 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -6.105 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: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -101.511280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.511280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.511280 (E_RNA) where: Base-Base interactions energy: -41.578 where: short stacking energy: -33.979 Base-Backbone interact. energy: -0.197 local terms energy: -61.090432 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -11.334 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: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -92.116578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.116578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.116578 (E_RNA) where: Base-Base interactions energy: -29.696 where: short stacking energy: -20.378 Base-Backbone interact. energy: -1.483 local terms energy: -60.938166 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -85.000038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.000038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.000038 (E_RNA) where: Base-Base interactions energy: -29.287 where: short stacking energy: -29.110 Base-Backbone interact. energy: 0.877 local terms energy: -56.742730 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -230.087257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.087257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.087257 (E_RNA) where: Base-Base interactions energy: -144.913 where: short stacking energy: -80.014 Base-Backbone interact. energy: -0.654 local terms energy: -84.543478 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -256.554059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.554059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.554059 (E_RNA) where: Base-Base interactions energy: -174.051 where: short stacking energy: -79.088 Base-Backbone interact. energy: -0.155 local terms energy: -82.348029 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -206.012498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.012498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.012498 (E_RNA) where: Base-Base interactions energy: -133.627 where: short stacking energy: -75.654 Base-Backbone interact. energy: -0.867 local terms energy: -72.052396 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -212.583631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.583631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.583631 (E_RNA) where: Base-Base interactions energy: -130.224 where: short stacking energy: -73.873 Base-Backbone interact. energy: -1.298 local terms energy: -81.668900 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -146.575187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.575187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.575187 (E_RNA) where: Base-Base interactions energy: -81.951 where: short stacking energy: -51.890 Base-Backbone interact. energy: 1.257 local terms energy: -65.881253 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -125.028303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.028303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.028303 (E_RNA) where: Base-Base interactions energy: -66.534 where: short stacking energy: -30.233 Base-Backbone interact. energy: -0.509 local terms energy: -57.985063 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: 1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -79.927044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.927044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.927044 (E_RNA) where: Base-Base interactions energy: -30.890 where: short stacking energy: -28.042 Base-Backbone interact. energy: -0.341 local terms energy: -50.147798 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: 6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -71.932014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.932014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.932014 (E_RNA) where: Base-Base interactions energy: -24.190 where: short stacking energy: -13.154 Base-Backbone interact. energy: 0.130 local terms energy: -48.160410 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: 10.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -229.090728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.090728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.090728 (E_RNA) where: Base-Base interactions energy: -146.157 where: short stacking energy: -74.292 Base-Backbone interact. energy: -0.428 local terms energy: -84.456255 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -242.058824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.058824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.058824 (E_RNA) where: Base-Base interactions energy: -165.362 where: short stacking energy: -70.678 Base-Backbone interact. energy: -0.233 local terms energy: -76.464009 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -189.934382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.934382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.934382 (E_RNA) where: Base-Base interactions energy: -113.201 where: short stacking energy: -51.225 Base-Backbone interact. energy: -0.600 local terms energy: -76.133763 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -201.570503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.570503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.570503 (E_RNA) where: Base-Base interactions energy: -126.303 where: short stacking energy: -71.679 Base-Backbone interact. energy: 1.856 local terms energy: -77.974835 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -150.286222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.286222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.286222 (E_RNA) where: Base-Base interactions energy: -78.565 where: short stacking energy: -50.472 Base-Backbone interact. energy: -0.243 local terms energy: -72.766476 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -10.014 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: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -74.605657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.605657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.605657 (E_RNA) where: Base-Base interactions energy: -21.982 where: short stacking energy: -15.603 Base-Backbone interact. energy: 0.199 local terms energy: -52.822325 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: 7.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -126.984936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.984936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.984936 (E_RNA) where: Base-Base interactions energy: -64.674 where: short stacking energy: -28.187 Base-Backbone interact. energy: -1.994 local terms energy: -60.316646 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -9.315 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: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -91.033765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.033765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.033765 (E_RNA) where: Base-Base interactions energy: -32.007 where: short stacking energy: -26.359 Base-Backbone interact. energy: -0.355 local terms energy: -60.258848 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: 5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -252.731194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.731194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.731194 (E_RNA) where: Base-Base interactions energy: -169.268 where: short stacking energy: -76.987 Base-Backbone interact. energy: -1.827 local terms energy: -81.636269 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -229.778376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.778376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.778376 (E_RNA) where: Base-Base interactions energy: -142.358 where: short stacking energy: -74.160 Base-Backbone interact. energy: -0.198 local terms energy: -88.461416 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -202.630687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.630687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.630687 (E_RNA) where: Base-Base interactions energy: -122.012 where: short stacking energy: -68.317 Base-Backbone interact. energy: -1.345 local terms energy: -79.273263 where: bonds (distance) C4'-P energy: -7.715 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -16.334 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -172.143719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.143719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.143719 (E_RNA) where: Base-Base interactions energy: -101.243 where: short stacking energy: -55.938 Base-Backbone interact. energy: -0.515 local terms energy: -70.385631 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -8.460 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: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -144.045344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.045344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.045344 (E_RNA) where: Base-Base interactions energy: -79.764 where: short stacking energy: -37.052 Base-Backbone interact. energy: -0.235 local terms energy: -64.045989 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: 0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -107.976564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.976564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.976564 (E_RNA) where: Base-Base interactions energy: -53.536 where: short stacking energy: -35.495 Base-Backbone interact. energy: -0.297 local terms energy: -54.678553 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -0.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -116.935487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.935487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.935487 (E_RNA) where: Base-Base interactions energy: -64.144 where: short stacking energy: -32.875 Base-Backbone interact. energy: 3.616 local terms energy: -56.565741 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: 3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -113.436964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.436964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.436964 (E_RNA) where: Base-Base interactions energy: -49.823 where: short stacking energy: -49.823 Base-Backbone interact. energy: -0.035 local terms energy: -65.525529 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -254.409198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.409198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.409198 (E_RNA) where: Base-Base interactions energy: -173.627 where: short stacking energy: -78.840 Base-Backbone interact. energy: -0.540 local terms energy: -80.242446 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -13.815 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: 8 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -214.847846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.847846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.847846 (E_RNA) where: Base-Base interactions energy: -128.621 where: short stacking energy: -67.872 Base-Backbone interact. energy: -0.228 local terms energy: -89.125907 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -16.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -195.449642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.449642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.449642 (E_RNA) where: Base-Base interactions energy: -112.517 where: short stacking energy: -61.084 Base-Backbone interact. energy: 1.046 local terms energy: -84.100300 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -14.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -176.656198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.656198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.656198 (E_RNA) where: Base-Base interactions energy: -110.656 where: short stacking energy: -45.663 Base-Backbone interact. energy: -0.974 local terms energy: -65.286986 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -146.512930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.512930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.512930 (E_RNA) where: Base-Base interactions energy: -80.880 where: short stacking energy: -48.831 Base-Backbone interact. energy: -0.203 local terms energy: -66.341993 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -125.947393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.947393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.947393 (E_RNA) where: Base-Base interactions energy: -66.329 where: short stacking energy: -37.304 Base-Backbone interact. energy: 0.448 local terms energy: -60.066821 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -9.607 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -98.699581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.699581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.699581 (E_RNA) where: Base-Base interactions energy: -34.437 where: short stacking energy: -33.190 Base-Backbone interact. energy: -0.250 local terms energy: -64.503989 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -95.181953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.181953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.181953 (E_RNA) where: Base-Base interactions energy: -35.700 where: short stacking energy: -33.344 Base-Backbone interact. energy: -0.180 local terms energy: -59.301984 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: 5.020 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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -255.842089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.842089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.842089 (E_RNA) where: Base-Base interactions energy: -176.432 where: short stacking energy: -72.066 Base-Backbone interact. energy: 1.968 local terms energy: -81.377542 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -14.335 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: 8 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -211.506820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.506820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.506820 (E_RNA) where: Base-Base interactions energy: -128.246 where: short stacking energy: -72.746 Base-Backbone interact. energy: -0.096 local terms energy: -88.482454 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -193.315070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.315070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.315070 (E_RNA) where: Base-Base interactions energy: -116.861 where: short stacking energy: -66.983 Base-Backbone interact. energy: -0.532 local terms energy: -75.921821 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -11.303 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: 44 Temperature: 1.092857 Total energy: -208.007827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.007827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.007827 (E_RNA) where: Base-Base interactions energy: -131.960 where: short stacking energy: -61.352 Base-Backbone interact. energy: -0.058 local terms energy: -75.989955 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -11.740 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: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -178.292051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.292051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.292051 (E_RNA) where: Base-Base interactions energy: -106.757 where: short stacking energy: -61.318 Base-Backbone interact. energy: -0.166 local terms energy: -71.368989 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -8.758 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: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -93.708483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.708483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.708483 (E_RNA) where: Base-Base interactions energy: -35.544 where: short stacking energy: -32.873 Base-Backbone interact. energy: -0.395 local terms energy: -58.892996 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -7.885 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -105.432857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.432857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.432857 (E_RNA) where: Base-Base interactions energy: -46.720 where: short stacking energy: -44.951 Base-Backbone interact. energy: -0.058 local terms energy: -58.655617 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -85.136914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.136914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.136914 (E_RNA) where: Base-Base interactions energy: -39.101 where: short stacking energy: -35.206 Base-Backbone interact. energy: 1.966 local terms energy: -48.329250 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -7.606 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: 0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -264.765051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.765051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.765051 (E_RNA) where: Base-Base interactions energy: -178.073 where: short stacking energy: -86.043 Base-Backbone interact. energy: -0.325 local terms energy: -86.367320 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -16.705 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: 8 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -187.148605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.148605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.148605 (E_RNA) where: Base-Base interactions energy: -103.524 where: short stacking energy: -60.218 Base-Backbone interact. energy: -0.121 local terms energy: -85.753441 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -211.682506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.682506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.682506 (E_RNA) where: Base-Base interactions energy: -137.541 where: short stacking energy: -73.826 Base-Backbone interact. energy: 0.625 local terms energy: -74.766638 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -185.150750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.150750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.150750 (E_RNA) where: Base-Base interactions energy: -117.599 where: short stacking energy: -61.145 Base-Backbone interact. energy: -0.033 local terms energy: -69.130482 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -179.831143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.831143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.831143 (E_RNA) where: Base-Base interactions energy: -106.372 where: short stacking energy: -62.060 Base-Backbone interact. energy: 0.227 local terms energy: -73.758384 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -85.243343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.243343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.243343 (E_RNA) where: Base-Base interactions energy: -19.355 where: short stacking energy: -16.654 Base-Backbone interact. energy: -1.527 local terms energy: -64.539104 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -87.792348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.792348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.792348 (E_RNA) where: Base-Base interactions energy: -22.328 where: short stacking energy: -20.615 Base-Backbone interact. energy: -0.203 local terms energy: -66.595605 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -96.499771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.499771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.499771 (E_RNA) where: Base-Base interactions energy: -29.602 where: short stacking energy: -22.214 Base-Backbone interact. energy: -2.418 local terms energy: -64.479293 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: 0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -261.075650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.075650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.075650 (E_RNA) where: Base-Base interactions energy: -177.857 where: short stacking energy: -79.493 Base-Backbone interact. energy: -0.740 local terms energy: -82.478700 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -14.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -188.945399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.945399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.945399 (E_RNA) where: Base-Base interactions energy: -114.540 where: short stacking energy: -57.939 Base-Backbone interact. energy: 0.568 local terms energy: -74.973380 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -10.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -222.937745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.937745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.937745 (E_RNA) where: Base-Base interactions energy: -140.473 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.177 local terms energy: -83.082471 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -196.311223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.311223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.311223 (E_RNA) where: Base-Base interactions energy: -130.619 where: short stacking energy: -56.529 Base-Backbone interact. energy: 0.357 local terms energy: -66.048768 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -3.573 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: 5 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -163.575522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.575522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.575522 (E_RNA) where: Base-Base interactions energy: -92.515 where: short stacking energy: -54.369 Base-Backbone interact. energy: -0.416 local terms energy: -70.644660 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -9.062 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: 4 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -94.948738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.948738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.948738 (E_RNA) where: Base-Base interactions energy: -36.372 where: short stacking energy: -30.923 Base-Backbone interact. energy: -0.253 local terms energy: -60.770565 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: 1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -83.057172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.057172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.057172 (E_RNA) where: Base-Base interactions energy: -33.075 where: short stacking energy: -17.700 Base-Backbone interact. energy: -0.793 local terms energy: -49.372409 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: 4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -98.035117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.035117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.035117 (E_RNA) where: Base-Base interactions energy: -48.368 where: short stacking energy: -39.392 Base-Backbone interact. energy: -0.245 local terms energy: -49.422622 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -10.084 flat angles P-C4'-P energy: -6.616 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -249.117306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.117306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.117306 (E_RNA) where: Base-Base interactions energy: -165.130 where: short stacking energy: -76.300 Base-Backbone interact. energy: -0.937 local terms energy: -83.050355 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -15.207 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: 3 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -218.261253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.261253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.261253 (E_RNA) where: Base-Base interactions energy: -136.613 where: short stacking energy: -77.332 Base-Backbone interact. energy: 0.642 local terms energy: -83.411148 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -199.532449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.532449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.532449 (E_RNA) where: Base-Base interactions energy: -118.260 where: short stacking energy: -63.051 Base-Backbone interact. energy: -0.166 local terms energy: -81.481907 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -200.315963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.315963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.315963 (E_RNA) where: Base-Base interactions energy: -131.039 where: short stacking energy: -53.419 Base-Backbone interact. energy: -0.529 local terms energy: -69.097831 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -164.156994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.156994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.156994 (E_RNA) where: Base-Base interactions energy: -84.897 where: short stacking energy: -48.579 Base-Backbone interact. energy: -0.527 local terms energy: -78.985370 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -11.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -105.130807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.130807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.130807 (E_RNA) where: Base-Base interactions energy: -43.542 where: short stacking energy: -43.542 Base-Backbone interact. energy: 3.201 local terms energy: -65.019245 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -99.537673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.537673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.537673 (E_RNA) where: Base-Base interactions energy: -45.800 where: short stacking energy: -36.524 Base-Backbone interact. energy: 1.363 local terms energy: -55.966264 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -84.399428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.399428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.399428 (E_RNA) where: Base-Base interactions energy: -32.183 where: short stacking energy: -32.183 Base-Backbone interact. energy: -0.564 local terms energy: -54.416372 where: bonds (distance) C4'-P energy: -9.073 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: 0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -255.215954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.215954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.215954 (E_RNA) where: Base-Base interactions energy: -164.459 where: short stacking energy: -76.183 Base-Backbone interact. energy: -0.628 local terms energy: -90.129515 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -216.908319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.908319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.908319 (E_RNA) where: Base-Base interactions energy: -130.148 where: short stacking energy: -71.921 Base-Backbone interact. energy: -0.468 local terms energy: -86.314983 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -201.771100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.771100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.771100 (E_RNA) where: Base-Base interactions energy: -126.547 where: short stacking energy: -62.052 Base-Backbone interact. energy: -0.401 local terms energy: -75.083183 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -180.618081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.618081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.618081 (E_RNA) where: Base-Base interactions energy: -110.034 where: short stacking energy: -58.039 Base-Backbone interact. energy: -0.138 local terms energy: -70.446377 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -153.595617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.595617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.595617 (E_RNA) where: Base-Base interactions energy: -79.270 where: short stacking energy: -42.784 Base-Backbone interact. energy: 0.234 local terms energy: -74.838963 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -10.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -89.454083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.454083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.454083 (E_RNA) where: Base-Base interactions energy: -34.414 where: short stacking energy: -29.053 Base-Backbone interact. energy: -0.460 local terms energy: -57.196759 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -8.384 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: 2.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -115.084602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.084602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.084602 (E_RNA) where: Base-Base interactions energy: -48.351 where: short stacking energy: -43.578 Base-Backbone interact. energy: -0.267 local terms energy: -66.466773 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -92.067751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.067751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.067751 (E_RNA) where: Base-Base interactions energy: -32.026 where: short stacking energy: -28.035 Base-Backbone interact. energy: -0.102 local terms energy: -61.473547 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -246.577491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.577491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.577491 (E_RNA) where: Base-Base interactions energy: -156.725 where: short stacking energy: -77.656 Base-Backbone interact. energy: -1.202 local terms energy: -88.650286 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -10.636 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: 3 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -216.123927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.123927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.123927 (E_RNA) where: Base-Base interactions energy: -135.540 where: short stacking energy: -70.333 Base-Backbone interact. energy: 0.961 local terms energy: -82.470465 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -10.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -213.419148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.419148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.419148 (E_RNA) where: Base-Base interactions energy: -140.506 where: short stacking energy: -66.936 Base-Backbone interact. energy: -0.365 local terms energy: -73.418323 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -190.545009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.545009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.545009 (E_RNA) where: Base-Base interactions energy: -121.123 where: short stacking energy: -60.468 Base-Backbone interact. energy: -0.115 local terms energy: -69.306520 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -211.935391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.935391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.935391 (E_RNA) where: Base-Base interactions energy: -139.242 where: short stacking energy: -65.189 Base-Backbone interact. energy: 0.427 local terms energy: -73.187697 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -131.559633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.559633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.559633 (E_RNA) where: Base-Base interactions energy: -65.286 where: short stacking energy: -33.992 Base-Backbone interact. energy: -0.281 local terms energy: -65.992002 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -11.546 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: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -128.482387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.482387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.482387 (E_RNA) where: Base-Base interactions energy: -54.877 where: short stacking energy: -40.410 Base-Backbone interact. energy: -0.190 local terms energy: -73.415555 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -90.367330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.367330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.367330 (E_RNA) where: Base-Base interactions energy: -28.289 where: short stacking energy: -28.289 Base-Backbone interact. energy: -0.205 local terms energy: -63.067748 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -253.432167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.432167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.432167 (E_RNA) where: Base-Base interactions energy: -157.893 where: short stacking energy: -76.054 Base-Backbone interact. energy: -0.974 local terms energy: -94.565253 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -215.703854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.703854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.703854 (E_RNA) where: Base-Base interactions energy: -132.045 where: short stacking energy: -65.056 Base-Backbone interact. energy: -0.669 local terms energy: -83.989731 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -12.544 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -237.845975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.845975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.845975 (E_RNA) where: Base-Base interactions energy: -162.806 where: short stacking energy: -70.693 Base-Backbone interact. energy: 0.636 local terms energy: -75.942867 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -187.069729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.069729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.069729 (E_RNA) where: Base-Base interactions energy: -104.660 where: short stacking energy: -56.205 Base-Backbone interact. energy: -0.234 local terms energy: -82.753018 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -197.790770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.790770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.790770 (E_RNA) where: Base-Base interactions energy: -125.448 where: short stacking energy: -61.567 Base-Backbone interact. energy: -0.890 local terms energy: -71.519493 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -165.085902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.085902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.085902 (E_RNA) where: Base-Base interactions energy: -91.593 where: short stacking energy: -49.624 Base-Backbone interact. energy: -0.178 local terms energy: -73.314324 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -7.354 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: 1 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -88.026586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.026586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.026586 (E_RNA) where: Base-Base interactions energy: -31.427 where: short stacking energy: -21.181 Base-Backbone interact. energy: -0.301 local terms energy: -56.298104 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: 3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -131.173756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.173756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.173756 (E_RNA) where: Base-Base interactions energy: -79.486 where: short stacking energy: -51.345 Base-Backbone interact. energy: 0.048 local terms energy: -53.231310 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -7.561 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -252.134839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.134839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.134839 (E_RNA) where: Base-Base interactions energy: -171.082 where: short stacking energy: -89.272 Base-Backbone interact. energy: -0.265 local terms energy: -80.788316 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -13.952 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: 2 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -231.042832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.042832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.042832 (E_RNA) where: Base-Base interactions energy: -143.461 where: short stacking energy: -68.453 Base-Backbone interact. energy: 0.383 local terms energy: -88.980665 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -200.197817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.197817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.197817 (E_RNA) where: Base-Base interactions energy: -127.181 where: short stacking energy: -68.649 Base-Backbone interact. energy: -0.613 local terms energy: -74.198277 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -217.524412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.524412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.524412 (E_RNA) where: Base-Base interactions energy: -137.584 where: short stacking energy: -64.681 Base-Backbone interact. energy: -0.519 local terms energy: -80.070256 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -173.275850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.275850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.275850 (E_RNA) where: Base-Base interactions energy: -99.431 where: short stacking energy: -43.763 Base-Backbone interact. energy: -1.566 local terms energy: -74.250713 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -10.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -154.921517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.921517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.921517 (E_RNA) where: Base-Base interactions energy: -96.901 where: short stacking energy: -49.310 Base-Backbone interact. energy: -0.549 local terms energy: -57.471600 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: 1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -84.377947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.377947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.377947 (E_RNA) where: Base-Base interactions energy: -35.741 where: short stacking energy: -27.345 Base-Backbone interact. energy: -0.563 local terms energy: -48.077400 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -0.995 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -122.071410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.071410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.071410 (E_RNA) where: Base-Base interactions energy: -65.674 where: short stacking energy: -36.564 Base-Backbone interact. energy: 1.540 local terms energy: -57.938113 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -249.412428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.412428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.412428 (E_RNA) where: Base-Base interactions energy: -162.399 where: short stacking energy: -80.058 Base-Backbone interact. energy: -3.311 local terms energy: -83.702334 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -14.786 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -236.886870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.886870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.886870 (E_RNA) where: Base-Base interactions energy: -141.838 where: short stacking energy: -75.616 Base-Backbone interact. energy: -0.416 local terms energy: -95.408913 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -247.589188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.589188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.589188 (E_RNA) where: Base-Base interactions energy: -159.917 where: short stacking energy: -68.209 Base-Backbone interact. energy: -0.432 local terms energy: -87.240688 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -211.986979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.986979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.986979 (E_RNA) where: Base-Base interactions energy: -129.626 where: short stacking energy: -74.659 Base-Backbone interact. energy: 0.323 local terms energy: -83.638777 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -157.680938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.680938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.680938 (E_RNA) where: Base-Base interactions energy: -88.273 where: short stacking energy: -52.358 Base-Backbone interact. energy: -0.433 local terms energy: -68.975464 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -10.497 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -167.729043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.729043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.729043 (E_RNA) where: Base-Base interactions energy: -101.799 where: short stacking energy: -42.232 Base-Backbone interact. energy: -0.952 local terms energy: -64.978106 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -133.775069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.775069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.775069 (E_RNA) where: Base-Base interactions energy: -72.077 where: short stacking energy: -37.539 Base-Backbone interact. energy: -1.575 local terms energy: -60.123060 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -83.644657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.644657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.644657 (E_RNA) where: Base-Base interactions energy: -34.410 where: short stacking energy: -19.862 Base-Backbone interact. energy: 1.687 local terms energy: -50.922069 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: 4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -253.302793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.302793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.302793 (E_RNA) where: Base-Base interactions energy: -171.524 where: short stacking energy: -78.395 Base-Backbone interact. energy: -1.964 local terms energy: -79.814845 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -220.613212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.613212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.613212 (E_RNA) where: Base-Base interactions energy: -137.025 where: short stacking energy: -64.185 Base-Backbone interact. energy: -0.262 local terms energy: -84.253293 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -13.823 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: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -224.820924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.820924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.820924 (E_RNA) where: Base-Base interactions energy: -147.543 where: short stacking energy: -64.374 Base-Backbone interact. energy: -0.524 local terms energy: -76.754325 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -191.232045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.232045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.232045 (E_RNA) where: Base-Base interactions energy: -111.969 where: short stacking energy: -62.429 Base-Backbone interact. energy: -1.561 local terms energy: -77.793779 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -170.548491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.548491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.548491 (E_RNA) where: Base-Base interactions energy: -106.991 where: short stacking energy: -44.394 Base-Backbone interact. energy: -0.162 local terms energy: -65.291895 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -211.452341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.452341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.452341 (E_RNA) where: Base-Base interactions energy: -136.629 where: short stacking energy: -54.036 Base-Backbone interact. energy: -0.131 local terms energy: -75.783279 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -114.232580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.232580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.232580 (E_RNA) where: Base-Base interactions energy: -57.034 where: short stacking energy: -26.105 Base-Backbone interact. energy: -1.595 local terms energy: -55.603336 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: 3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -82.801659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.801659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.801659 (E_RNA) where: Base-Base interactions energy: -34.668 where: short stacking energy: -14.040 Base-Backbone interact. energy: -0.713 local terms energy: -47.420710 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: 11.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -253.378774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.378774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.378774 (E_RNA) where: Base-Base interactions energy: -165.057 where: short stacking energy: -71.469 Base-Backbone interact. energy: 0.261 local terms energy: -88.582285 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -12.406 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: 2 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -221.665093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.665093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.665093 (E_RNA) where: Base-Base interactions energy: -133.226 where: short stacking energy: -79.499 Base-Backbone interact. energy: -0.314 local terms energy: -89.613977 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -224.073128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.073128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.073128 (E_RNA) where: Base-Base interactions energy: -141.007 where: short stacking energy: -71.822 Base-Backbone interact. energy: -1.559 local terms energy: -81.506729 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -204.574035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.574035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.574035 (E_RNA) where: Base-Base interactions energy: -130.555 where: short stacking energy: -65.311 Base-Backbone interact. energy: 1.406 local terms energy: -76.096820 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -10.032 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -203.747137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.747137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.747137 (E_RNA) where: Base-Base interactions energy: -130.733 where: short stacking energy: -63.857 Base-Backbone interact. energy: -0.315 local terms energy: -74.366005 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -169.629015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.629015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.629015 (E_RNA) where: Base-Base interactions energy: -108.217 where: short stacking energy: -57.262 Base-Backbone interact. energy: -0.166 local terms energy: -62.156265 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -10.488 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -115.084006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.084006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.084006 (E_RNA) where: Base-Base interactions energy: -61.017 where: short stacking energy: -28.655 Base-Backbone interact. energy: 0.356 local terms energy: -54.423090 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: 6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -85.110418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.110418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.110418 (E_RNA) where: Base-Base interactions energy: -38.039 where: short stacking energy: -29.120 Base-Backbone interact. energy: -0.360 local terms energy: -47.373024 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: 4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -255.174969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.174969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.174969 (E_RNA) where: Base-Base interactions energy: -166.127 where: short stacking energy: -82.148 Base-Backbone interact. energy: -0.668 local terms energy: -88.379385 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -13.584 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: 5 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -226.333636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.333636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.333636 (E_RNA) where: Base-Base interactions energy: -142.117 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.897 local terms energy: -83.320044 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -14.863 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: 2 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -229.171418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.171418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.171418 (E_RNA) where: Base-Base interactions energy: -141.640 where: short stacking energy: -65.875 Base-Backbone interact. energy: -0.292 local terms energy: -87.793321 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -204.376743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.376743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.376743 (E_RNA) where: Base-Base interactions energy: -127.250 where: short stacking energy: -64.454 Base-Backbone interact. energy: 1.034 local terms energy: -78.476052 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -12.861 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: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -179.803002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.803002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.803002 (E_RNA) where: Base-Base interactions energy: -113.793 where: short stacking energy: -51.498 Base-Backbone interact. energy: -1.076 local terms energy: -66.993404 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -5.383 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -172.916290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.916290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.916290 (E_RNA) where: Base-Base interactions energy: -107.722 where: short stacking energy: -47.085 Base-Backbone interact. energy: -0.214 local terms energy: -65.469540 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -127.749206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.749206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.749206 (E_RNA) where: Base-Base interactions energy: -71.005 where: short stacking energy: -41.416 Base-Backbone interact. energy: 2.614 local terms energy: -59.495637 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -93.918919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.918919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.918919 (E_RNA) where: Base-Base interactions energy: -33.156 where: short stacking energy: -33.156 Base-Backbone interact. energy: 0.570 local terms energy: -61.332701 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -2.293 tors. eta vs tors. theta energy: -2.024 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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -253.033431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.033431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.033431 (E_RNA) where: Base-Base interactions energy: -165.073 where: short stacking energy: -85.035 Base-Backbone interact. energy: -0.367 local terms energy: -87.594267 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -226.453414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.453414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.453414 (E_RNA) where: Base-Base interactions energy: -151.001 where: short stacking energy: -61.925 Base-Backbone interact. energy: -0.061 local terms energy: -75.633713 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -217.308971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.308971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.308971 (E_RNA) where: Base-Base interactions energy: -127.707 where: short stacking energy: -65.814 Base-Backbone interact. energy: -0.609 local terms energy: -89.130927 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -224.873073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.873073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.873073 (E_RNA) where: Base-Base interactions energy: -146.439 where: short stacking energy: -77.963 Base-Backbone interact. energy: 0.866 local terms energy: -79.504756 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -176.648077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.648077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.648077 (E_RNA) where: Base-Base interactions energy: -115.733 where: short stacking energy: -45.975 Base-Backbone interact. energy: -0.495 local terms energy: -60.420189 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -0.936 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: 3 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -179.610172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.610172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.610172 (E_RNA) where: Base-Base interactions energy: -110.969 where: short stacking energy: -49.148 Base-Backbone interact. energy: -0.321 local terms energy: -68.320509 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -3.940 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: 4 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -137.931829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.931829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.931829 (E_RNA) where: Base-Base interactions energy: -77.399 where: short stacking energy: -39.270 Base-Backbone interact. energy: 0.415 local terms energy: -60.947774 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -96.468922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.468922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.468922 (E_RNA) where: Base-Base interactions energy: -26.906 where: short stacking energy: -26.906 Base-Backbone interact. energy: 0.746 local terms energy: -70.927132 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -255.559206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.559206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.559206 (E_RNA) where: Base-Base interactions energy: -169.243 where: short stacking energy: -89.569 Base-Backbone interact. energy: -0.349 local terms energy: -86.848522 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -234.503861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.503861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.503861 (E_RNA) where: Base-Base interactions energy: -157.328 where: short stacking energy: -66.952 Base-Backbone interact. energy: -0.274 local terms energy: -76.901674 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -11.033 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: 57 Temperature: 1.028571 Total energy: -211.578537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.578537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.578537 (E_RNA) where: Base-Base interactions energy: -135.143 where: short stacking energy: -60.383 Base-Backbone interact. energy: -0.944 local terms energy: -76.900665 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -13.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -207.251883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.251883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.251883 (E_RNA) where: Base-Base interactions energy: -123.768 where: short stacking energy: -52.128 Base-Backbone interact. energy: -0.279 local terms energy: -83.204097 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -13.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -175.297625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.297625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.297625 (E_RNA) where: Base-Base interactions energy: -108.355 where: short stacking energy: -47.515 Base-Backbone interact. energy: 0.034 local terms energy: -67.062756 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -178.985197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.985197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.985197 (E_RNA) where: Base-Base interactions energy: -112.733 where: short stacking energy: -51.007 Base-Backbone interact. energy: 1.130 local terms energy: -67.382454 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -148.847189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.847189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.847189 (E_RNA) where: Base-Base interactions energy: -95.793 where: short stacking energy: -35.054 Base-Backbone interact. energy: -0.792 local terms energy: -52.261449 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -9.772 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -71.386231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.386231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.386231 (E_RNA) where: Base-Base interactions energy: -20.770 where: short stacking energy: -18.165 Base-Backbone interact. energy: 2.215 local terms energy: -52.831938 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: 7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -265.876565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.876565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.876565 (E_RNA) where: Base-Base interactions energy: -176.698 where: short stacking energy: -89.373 Base-Backbone interact. energy: -0.032 local terms energy: -89.146359 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -15.484 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -254.195957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.195957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.195957 (E_RNA) where: Base-Base interactions energy: -168.489 where: short stacking energy: -68.480 Base-Backbone interact. energy: 0.571 local terms energy: -86.278272 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -12.735 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: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -223.582906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.582906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.582906 (E_RNA) where: Base-Base interactions energy: -145.411 where: short stacking energy: -71.558 Base-Backbone interact. energy: -0.394 local terms energy: -77.777691 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -2.111 tors. eta vs tors. theta energy: -14.062 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: 2 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -220.003540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.003540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.003540 (E_RNA) where: Base-Base interactions energy: -136.632 where: short stacking energy: -75.375 Base-Backbone interact. energy: -0.661 local terms energy: -83.423695 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -203.096261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.096261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.096261 (E_RNA) where: Base-Base interactions energy: -125.638 where: short stacking energy: -71.024 Base-Backbone interact. energy: -0.436 local terms energy: -77.066497 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -154.551125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.551125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.551125 (E_RNA) where: Base-Base interactions energy: -89.454 where: short stacking energy: -62.756 Base-Backbone interact. energy: -0.446 local terms energy: -64.651741 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -5.478 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: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -87.806490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.806490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.806490 (E_RNA) where: Base-Base interactions energy: -33.775 where: short stacking energy: -30.366 Base-Backbone interact. energy: -0.553 local terms energy: -53.478155 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -8.002 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: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -128.133726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.133726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.133726 (E_RNA) where: Base-Base interactions energy: -71.650 where: short stacking energy: -41.520 Base-Backbone interact. energy: -0.624 local terms energy: -55.859854 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -261.594946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.594946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.594946 (E_RNA) where: Base-Base interactions energy: -172.461 where: short stacking energy: -91.529 Base-Backbone interact. energy: 2.939 local terms energy: -92.073153 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -13.823 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: 59 Temperature: 0.964286 Total energy: -248.677330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.677330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.677330 (E_RNA) where: Base-Base interactions energy: -167.161 where: short stacking energy: -70.404 Base-Backbone interact. energy: -0.499 local terms energy: -81.016856 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -13.683 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: 59 Temperature: 1.028571 Total energy: -225.195785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.195785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.195785 (E_RNA) where: Base-Base interactions energy: -145.850 where: short stacking energy: -66.460 Base-Backbone interact. energy: -0.339 local terms energy: -79.006638 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -15.204 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: 2 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -217.258125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.258125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.258125 (E_RNA) where: Base-Base interactions energy: -129.932 where: short stacking energy: -68.904 Base-Backbone interact. energy: 0.624 local terms energy: -88.409163 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -201.766239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.766239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.766239 (E_RNA) where: Base-Base interactions energy: -124.284 where: short stacking energy: -71.716 Base-Backbone interact. energy: -0.844 local terms energy: -76.638650 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -12.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -119.421734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.421734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.421734 (E_RNA) where: Base-Base interactions energy: -59.753 where: short stacking energy: -45.581 Base-Backbone interact. energy: -0.483 local terms energy: -59.186455 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: 1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -139.175010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.175010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.175010 (E_RNA) where: Base-Base interactions energy: -80.534 where: short stacking energy: -56.957 Base-Backbone interact. energy: -0.281 local terms energy: -58.359937 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -7.822 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: 59 Temperature: 1.350000 Total energy: -133.853736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.853736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.853736 (E_RNA) where: Base-Base interactions energy: -82.734 where: short stacking energy: -37.556 Base-Backbone interact. energy: -0.552 local terms energy: -50.568134 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -4.913 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: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -263.443108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.443108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.443108 (E_RNA) where: Base-Base interactions energy: -180.454 where: short stacking energy: -72.705 Base-Backbone interact. energy: -1.273 local terms energy: -81.715749 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -250.333197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.333197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.333197 (E_RNA) where: Base-Base interactions energy: -168.208 where: short stacking energy: -66.826 Base-Backbone interact. energy: -0.525 local terms energy: -81.599661 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -7.673 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: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -228.035447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.035447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.035447 (E_RNA) where: Base-Base interactions energy: -151.131 where: short stacking energy: -70.745 Base-Backbone interact. energy: -0.492 local terms energy: -76.412219 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -3.355 tors. eta vs tors. theta energy: -20.828 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -198.770415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.770415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.770415 (E_RNA) where: Base-Base interactions energy: -130.656 where: short stacking energy: -62.847 Base-Backbone interact. energy: 2.035 local terms energy: -70.430999 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -200.514828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.514828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.514828 (E_RNA) where: Base-Base interactions energy: -121.938 where: short stacking energy: -69.722 Base-Backbone interact. energy: -0.658 local terms energy: -77.919535 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -120.924684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.924684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.924684 (E_RNA) where: Base-Base interactions energy: -61.078 where: short stacking energy: -38.687 Base-Backbone interact. energy: -0.391 local terms energy: -60.831818 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -149.463766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.463766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.463766 (E_RNA) where: Base-Base interactions energy: -91.982 where: short stacking energy: -44.859 Base-Backbone interact. energy: -0.399 local terms energy: -57.083249 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -2.299 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: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -154.023969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.023969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.023969 (E_RNA) where: Base-Base interactions energy: -97.767 where: short stacking energy: -45.325 Base-Backbone interact. energy: -0.145 local terms energy: -56.111999 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -268.183859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.183859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.183859 (E_RNA) where: Base-Base interactions energy: -188.167 where: short stacking energy: -78.058 Base-Backbone interact. energy: 0.386 local terms energy: -80.403119 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -10.542 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: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -276.678944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.678944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.678944 (E_RNA) where: Base-Base interactions energy: -192.491 where: short stacking energy: -85.623 Base-Backbone interact. energy: 0.236 local terms energy: -85.198910 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -241.071500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.071500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.071500 (E_RNA) where: Base-Base interactions energy: -158.823 where: short stacking energy: -75.545 Base-Backbone interact. energy: -0.451 local terms energy: -81.797376 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -17.624 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -194.376093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.376093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.376093 (E_RNA) where: Base-Base interactions energy: -110.691 where: short stacking energy: -63.938 Base-Backbone interact. energy: -0.365 local terms energy: -83.592913 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -190.069342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.069342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.069342 (E_RNA) where: Base-Base interactions energy: -117.500 where: short stacking energy: -57.418 Base-Backbone interact. energy: -0.411 local terms energy: -72.157929 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -9.532 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: 61 Temperature: 1.221429 Total energy: -157.357647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.357647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.357647 (E_RNA) where: Base-Base interactions energy: -85.015 where: short stacking energy: -44.894 Base-Backbone interact. energy: -0.474 local terms energy: -72.060443 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -95.272572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.272572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.272572 (E_RNA) where: Base-Base interactions energy: -40.729 where: short stacking energy: -25.880 Base-Backbone interact. energy: 0.591 local terms energy: -56.077607 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: 0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -140.610894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.610894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.610894 (E_RNA) where: Base-Base interactions energy: -81.747 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.147 local terms energy: -58.716695 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -281.489883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.489883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.489883 (E_RNA) where: Base-Base interactions energy: -190.530 where: short stacking energy: -78.741 Base-Backbone interact. energy: -0.367 local terms energy: -90.592496 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -277.478400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.478400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.478400 (E_RNA) where: Base-Base interactions energy: -195.679 where: short stacking energy: -85.309 Base-Backbone interact. energy: -0.688 local terms energy: -81.111750 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -14.519 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -217.199410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.199410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.199410 (E_RNA) where: Base-Base interactions energy: -138.390 where: short stacking energy: -62.361 Base-Backbone interact. energy: -0.275 local terms energy: -78.534077 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -184.885493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.885493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.885493 (E_RNA) where: Base-Base interactions energy: -102.638 where: short stacking energy: -57.704 Base-Backbone interact. energy: -0.151 local terms energy: -83.330860 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -204.921352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.921352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.921352 (E_RNA) where: Base-Base interactions energy: -123.901 where: short stacking energy: -73.333 Base-Backbone interact. energy: -0.703 local terms energy: -80.716293 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -163.092591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.092591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.092591 (E_RNA) where: Base-Base interactions energy: -98.873 where: short stacking energy: -59.625 Base-Backbone interact. energy: -0.034 local terms energy: -64.185263 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -156.287200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.287200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.287200 (E_RNA) where: Base-Base interactions energy: -92.033 where: short stacking energy: -46.052 Base-Backbone interact. energy: 1.976 local terms energy: -66.229619 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -5.867 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: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -110.203711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.203711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.203711 (E_RNA) where: Base-Base interactions energy: -50.717 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.418 local terms energy: -59.068877 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: 2.467 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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -276.377231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.377231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.377231 (E_RNA) where: Base-Base interactions energy: -189.207 where: short stacking energy: -79.092 Base-Backbone interact. energy: 0.507 local terms energy: -87.677246 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -244.472384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.472384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.472384 (E_RNA) where: Base-Base interactions energy: -172.786 where: short stacking energy: -66.274 Base-Backbone interact. energy: 1.538 local terms energy: -73.224726 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -8.277 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: 8 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -212.886277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.886277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.886277 (E_RNA) where: Base-Base interactions energy: -133.320 where: short stacking energy: -67.455 Base-Backbone interact. energy: -0.891 local terms energy: -78.675585 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -195.100100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.100100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.100100 (E_RNA) where: Base-Base interactions energy: -120.397 where: short stacking energy: -70.463 Base-Backbone interact. energy: 0.452 local terms energy: -75.169388 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -210.933498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.933498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.933498 (E_RNA) where: Base-Base interactions energy: -138.489 where: short stacking energy: -66.115 Base-Backbone interact. energy: -0.894 local terms energy: -71.921377 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -160.702464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.702464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.702464 (E_RNA) where: Base-Base interactions energy: -90.898 where: short stacking energy: -46.980 Base-Backbone interact. energy: 0.198 local terms energy: -71.424395 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -141.618499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.618499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.618499 (E_RNA) where: Base-Base interactions energy: -78.258 where: short stacking energy: -31.714 Base-Backbone interact. energy: -0.599 local terms energy: -63.133631 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: 0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -120.204052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.204052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.204052 (E_RNA) where: Base-Base interactions energy: -50.975 where: short stacking energy: -41.481 Base-Backbone interact. energy: -0.430 local terms energy: -68.798962 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -13.329 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: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -288.258720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.258720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.258720 (E_RNA) where: Base-Base interactions energy: -192.268 where: short stacking energy: -81.143 Base-Backbone interact. energy: -0.862 local terms energy: -95.320172 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -16.884 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: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -248.994719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.994719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.994719 (E_RNA) where: Base-Base interactions energy: -166.039 where: short stacking energy: -69.755 Base-Backbone interact. energy: -1.953 local terms energy: -81.420100 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -215.510253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.510253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.510253 (E_RNA) where: Base-Base interactions energy: -137.593 where: short stacking energy: -59.075 Base-Backbone interact. energy: 0.540 local terms energy: -78.457049 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -13.066 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: 64 Temperature: 1.092857 Total energy: -193.053397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.053397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.053397 (E_RNA) where: Base-Base interactions energy: -123.196 where: short stacking energy: -66.531 Base-Backbone interact. energy: 0.662 local terms energy: -70.518817 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -192.697662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.697662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.697662 (E_RNA) where: Base-Base interactions energy: -114.134 where: short stacking energy: -58.417 Base-Backbone interact. energy: -0.599 local terms energy: -77.965149 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -152.901454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.901454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.901454 (E_RNA) where: Base-Base interactions energy: -86.926 where: short stacking energy: -44.477 Base-Backbone interact. energy: -0.220 local terms energy: -69.670729 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -136.916958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.916958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.916958 (E_RNA) where: Base-Base interactions energy: -81.635 where: short stacking energy: -29.477 Base-Backbone interact. energy: 2.210 local terms energy: -57.491920 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: 2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -88.949811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.949811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.949811 (E_RNA) where: Base-Base interactions energy: -40.661 where: short stacking energy: -34.280 Base-Backbone interact. energy: -0.234 local terms energy: -48.055114 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -6.004 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: 0.313 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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -289.886931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.886931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.886931 (E_RNA) where: Base-Base interactions energy: -202.594 where: short stacking energy: -89.173 Base-Backbone interact. energy: -0.385 local terms energy: -87.041304 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -217.401574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.401574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.401574 (E_RNA) where: Base-Base interactions energy: -137.365 where: short stacking energy: -74.399 Base-Backbone interact. energy: -0.180 local terms energy: -79.856569 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -258.599085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.599085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.599085 (E_RNA) where: Base-Base interactions energy: -178.421 where: short stacking energy: -68.624 Base-Backbone interact. energy: -0.831 local terms energy: -79.347095 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -11.435 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: 2 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -196.478650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.478650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.478650 (E_RNA) where: Base-Base interactions energy: -122.921 where: short stacking energy: -65.315 Base-Backbone interact. energy: -0.514 local terms energy: -74.459389 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -188.103303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.103303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.103303 (E_RNA) where: Base-Base interactions energy: -115.808 where: short stacking energy: -58.959 Base-Backbone interact. energy: -0.530 local terms energy: -71.765858 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -2.373 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -179.671574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.671574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.671574 (E_RNA) where: Base-Base interactions energy: -118.688 where: short stacking energy: -53.169 Base-Backbone interact. energy: 1.213 local terms energy: -62.196516 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -11.050 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -128.234485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.234485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.234485 (E_RNA) where: Base-Base interactions energy: -63.639 where: short stacking energy: -30.560 Base-Backbone interact. energy: -0.371 local terms energy: -64.394580 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -73.187607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.187607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.187607 (E_RNA) where: Base-Base interactions energy: -15.050 where: short stacking energy: -14.714 Base-Backbone interact. energy: -0.331 local terms energy: -58.801114 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: 4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -285.219664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.219664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.219664 (E_RNA) where: Base-Base interactions energy: -200.044 where: short stacking energy: -87.052 Base-Backbone interact. energy: 0.427 local terms energy: -85.602293 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -14.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -233.267446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.267446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.267446 (E_RNA) where: Base-Base interactions energy: -139.668 where: short stacking energy: -68.063 Base-Backbone interact. energy: -0.046 local terms energy: -93.553972 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -18.934 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: 5 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -258.979359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.979359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.979359 (E_RNA) where: Base-Base interactions energy: -168.491 where: short stacking energy: -68.402 Base-Backbone interact. energy: -0.390 local terms energy: -90.098309 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -188.496430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.496430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.496430 (E_RNA) where: Base-Base interactions energy: -114.087 where: short stacking energy: -64.058 Base-Backbone interact. energy: -0.427 local terms energy: -73.982935 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -189.695993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.695993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.695993 (E_RNA) where: Base-Base interactions energy: -117.713 where: short stacking energy: -61.521 Base-Backbone interact. energy: 0.475 local terms energy: -72.458697 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -202.855886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.855886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.855886 (E_RNA) where: Base-Base interactions energy: -120.147 where: short stacking energy: -66.244 Base-Backbone interact. energy: -1.569 local terms energy: -81.140216 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -147.282430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.282430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.282430 (E_RNA) where: Base-Base interactions energy: -89.237 where: short stacking energy: -44.862 Base-Backbone interact. energy: -0.307 local terms energy: -57.738089 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -7.015 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: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -79.786538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.786538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.786538 (E_RNA) where: Base-Base interactions energy: -28.917 where: short stacking energy: -21.976 Base-Backbone interact. energy: -0.395 local terms energy: -50.876284 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: 4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -289.144173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.144173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.144173 (E_RNA) where: Base-Base interactions energy: -200.951 where: short stacking energy: -89.872 Base-Backbone interact. energy: -0.095 local terms energy: -88.131356 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -251.245991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.245991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.245991 (E_RNA) where: Base-Base interactions energy: -179.655 where: short stacking energy: -71.693 Base-Backbone interact. energy: -1.547 local terms energy: -70.043954 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -11.684 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: 8 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -228.077869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.077869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.077869 (E_RNA) where: Base-Base interactions energy: -139.951 where: short stacking energy: -68.651 Base-Backbone interact. energy: -0.348 local terms energy: -88.081855 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -196.671774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.671774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.671774 (E_RNA) where: Base-Base interactions energy: -121.400 where: short stacking energy: -68.686 Base-Backbone interact. energy: -0.436 local terms energy: -74.836067 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -2.687 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -177.006343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.006343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.006343 (E_RNA) where: Base-Base interactions energy: -105.447 where: short stacking energy: -49.709 Base-Backbone interact. energy: -0.764 local terms energy: -71.020703 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -189.996115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.996115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.996115 (E_RNA) where: Base-Base interactions energy: -114.898 where: short stacking energy: -57.690 Base-Backbone interact. energy: -0.102 local terms energy: -74.996157 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -9.285 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -154.184892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.184892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.184892 (E_RNA) where: Base-Base interactions energy: -88.818 where: short stacking energy: -48.612 Base-Backbone interact. energy: 0.186 local terms energy: -68.132060 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -10.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -71.151818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.151818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.151818 (E_RNA) where: Base-Base interactions energy: -28.459 where: short stacking energy: -24.199 Base-Backbone interact. energy: -0.249 local terms energy: -44.536967 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: 9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -288.074155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.074155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.074155 (E_RNA) where: Base-Base interactions energy: -205.974 where: short stacking energy: -84.245 Base-Backbone interact. energy: -0.259 local terms energy: -81.841671 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -16.615 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: 5 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -268.949149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.949149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.949149 (E_RNA) where: Base-Base interactions energy: -183.296 where: short stacking energy: -76.940 Base-Backbone interact. energy: -0.878 local terms energy: -84.774792 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -217.448074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.448074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.448074 (E_RNA) where: Base-Base interactions energy: -138.761 where: short stacking energy: -66.680 Base-Backbone interact. energy: 0.466 local terms energy: -79.153746 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -205.210523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.210523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.210523 (E_RNA) where: Base-Base interactions energy: -137.410 where: short stacking energy: -71.237 Base-Backbone interact. energy: 0.769 local terms energy: -68.569382 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -9.595 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: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -195.171618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.171618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.171618 (E_RNA) where: Base-Base interactions energy: -117.563 where: short stacking energy: -61.657 Base-Backbone interact. energy: -0.357 local terms energy: -77.250979 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -180.971791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.971791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.971791 (E_RNA) where: Base-Base interactions energy: -104.303 where: short stacking energy: -51.519 Base-Backbone interact. energy: -0.658 local terms energy: -76.558153 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -139.012311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.012311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.012311 (E_RNA) where: Base-Base interactions energy: -78.289 where: short stacking energy: -40.529 Base-Backbone interact. energy: -0.182 local terms energy: -60.541911 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -7.570 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -99.797739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.797739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.797739 (E_RNA) where: Base-Base interactions energy: -54.880 where: short stacking energy: -43.270 Base-Backbone interact. energy: 1.426 local terms energy: -46.343373 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -0.304 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -283.942919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.942919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.942919 (E_RNA) where: Base-Base interactions energy: -198.847 where: short stacking energy: -84.785 Base-Backbone interact. energy: -0.016 local terms energy: -85.079582 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -14.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -272.095216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.095216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.095216 (E_RNA) where: Base-Base interactions energy: -187.092 where: short stacking energy: -78.701 Base-Backbone interact. energy: -0.062 local terms energy: -84.941564 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -222.304635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.304635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.304635 (E_RNA) where: Base-Base interactions energy: -143.428 where: short stacking energy: -62.655 Base-Backbone interact. energy: 1.094 local terms energy: -79.970639 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -203.961247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.961247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.961247 (E_RNA) where: Base-Base interactions energy: -124.446 where: short stacking energy: -61.827 Base-Backbone interact. energy: 0.140 local terms energy: -79.654476 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -12.570 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: 3 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -187.164924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.164924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.164924 (E_RNA) where: Base-Base interactions energy: -118.158 where: short stacking energy: -48.089 Base-Backbone interact. energy: -0.422 local terms energy: -68.584750 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -184.456873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.456873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.456873 (E_RNA) where: Base-Base interactions energy: -102.611 where: short stacking energy: -48.980 Base-Backbone interact. energy: -1.300 local terms energy: -80.545573 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -10.824 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: 4 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -144.292118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.292118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.292118 (E_RNA) where: Base-Base interactions energy: -88.791 where: short stacking energy: -46.631 Base-Backbone interact. energy: 0.022 local terms energy: -55.523285 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -7.178 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: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -97.013027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.013027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.013027 (E_RNA) where: Base-Base interactions energy: -53.415 where: short stacking energy: -36.217 Base-Backbone interact. energy: -0.362 local terms energy: -43.235906 where: bonds (distance) C4'-P energy: -7.855 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: 6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -281.368688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.368688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.368688 (E_RNA) where: Base-Base interactions energy: -200.730 where: short stacking energy: -80.444 Base-Backbone interact. energy: -0.088 local terms energy: -80.551571 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -13.600 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: 5 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -275.386734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.386734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.386734 (E_RNA) where: Base-Base interactions energy: -186.251 where: short stacking energy: -78.025 Base-Backbone interact. energy: -0.203 local terms energy: -88.932742 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -218.976105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.976105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.976105 (E_RNA) where: Base-Base interactions energy: -141.856 where: short stacking energy: -59.344 Base-Backbone interact. energy: -0.296 local terms energy: -76.977599 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -11.900 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: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -216.088510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.088510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.088510 (E_RNA) where: Base-Base interactions energy: -138.360 where: short stacking energy: -74.878 Base-Backbone interact. energy: -0.490 local terms energy: -77.893804 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -184.549345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.549345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.549345 (E_RNA) where: Base-Base interactions energy: -103.913 where: short stacking energy: -52.524 Base-Backbone interact. energy: -0.679 local terms energy: -79.956501 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -10.098 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -151.588583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.588583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.588583 (E_RNA) where: Base-Base interactions energy: -89.657 where: short stacking energy: -46.071 Base-Backbone interact. energy: 0.219 local terms energy: -62.150640 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -10.142 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -114.674420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.674420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.674420 (E_RNA) where: Base-Base interactions energy: -48.384 where: short stacking energy: -41.303 Base-Backbone interact. energy: 1.104 local terms energy: -67.571585 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -6.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -146.555257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.555257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.555257 (E_RNA) where: Base-Base interactions energy: -84.804 where: short stacking energy: -41.894 Base-Backbone interact. energy: 1.812 local terms energy: -66.057482 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -289.263756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.263756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.263756 (E_RNA) where: Base-Base interactions energy: -201.498 where: short stacking energy: -84.182 Base-Backbone interact. energy: -1.035 local terms energy: -86.978206 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -258.271882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.271882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.271882 (E_RNA) where: Base-Base interactions energy: -182.163 where: short stacking energy: -70.891 Base-Backbone interact. energy: 0.140 local terms energy: -76.248368 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -231.001377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.001377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.001377 (E_RNA) where: Base-Base interactions energy: -145.002 where: short stacking energy: -61.044 Base-Backbone interact. energy: -0.200 local terms energy: -85.985289 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -201.088450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.088450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.088450 (E_RNA) where: Base-Base interactions energy: -127.243 where: short stacking energy: -50.414 Base-Backbone interact. energy: -0.600 local terms energy: -73.245850 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -15.888 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: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -196.403899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.403899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.403899 (E_RNA) where: Base-Base interactions energy: -131.018 where: short stacking energy: -55.244 Base-Backbone interact. energy: 0.584 local terms energy: -65.969785 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -9.779 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: 1 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -141.860315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.860315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.860315 (E_RNA) where: Base-Base interactions energy: -71.567 where: short stacking energy: -51.125 Base-Backbone interact. energy: 0.451 local terms energy: -71.012989 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -158.412864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.412864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.412864 (E_RNA) where: Base-Base interactions energy: -96.220 where: short stacking energy: -43.677 Base-Backbone interact. energy: 0.808 local terms energy: -63.001482 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -5.334 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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -168.306556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.306556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.306556 (E_RNA) where: Base-Base interactions energy: -92.204 where: short stacking energy: -49.564 Base-Backbone interact. energy: 0.952 local terms energy: -77.430471 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -288.662545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.662545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.662545 (E_RNA) where: Base-Base interactions energy: -209.066 where: short stacking energy: -75.865 Base-Backbone interact. energy: -0.061 local terms energy: -79.535576 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -258.008703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.008703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.008703 (E_RNA) where: Base-Base interactions energy: -175.021 where: short stacking energy: -71.803 Base-Backbone interact. energy: -1.892 local terms energy: -81.095315 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -236.663945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.663945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.663945 (E_RNA) where: Base-Base interactions energy: -151.845 where: short stacking energy: -71.578 Base-Backbone interact. energy: 0.234 local terms energy: -86.249385 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -213.909857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.909857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.909857 (E_RNA) where: Base-Base interactions energy: -147.322 where: short stacking energy: -68.206 Base-Backbone interact. energy: -0.173 local terms energy: -66.415390 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -220.697184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.697184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.697184 (E_RNA) where: Base-Base interactions energy: -146.308 where: short stacking energy: -73.951 Base-Backbone interact. energy: -1.873 local terms energy: -72.515840 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -133.436983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.436983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.436983 (E_RNA) where: Base-Base interactions energy: -68.955 where: short stacking energy: -54.548 Base-Backbone interact. energy: -1.029 local terms energy: -64.781148 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -174.137673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.137673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.137673 (E_RNA) where: Base-Base interactions energy: -95.115 where: short stacking energy: -49.812 Base-Backbone interact. energy: -0.901 local terms energy: -78.121454 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -162.775021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.775021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.775021 (E_RNA) where: Base-Base interactions energy: -97.346 where: short stacking energy: -52.924 Base-Backbone interact. energy: -0.209 local terms energy: -65.219822 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -285.268283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.268283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.268283 (E_RNA) where: Base-Base interactions energy: -213.738 where: short stacking energy: -82.286 Base-Backbone interact. energy: 0.676 local terms energy: -72.206472 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -10.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -275.404952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.404952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.404952 (E_RNA) where: Base-Base interactions energy: -192.569 where: short stacking energy: -83.086 Base-Backbone interact. energy: 0.480 local terms energy: -83.316170 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -235.536528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.536528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.536528 (E_RNA) where: Base-Base interactions energy: -154.955 where: short stacking energy: -71.973 Base-Backbone interact. energy: -0.052 local terms energy: -81.893278 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -216.034730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.034730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.034730 (E_RNA) where: Base-Base interactions energy: -146.800 where: short stacking energy: -64.374 Base-Backbone interact. energy: 3.232 local terms energy: -72.465846 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -227.017102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.017102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.017102 (E_RNA) where: Base-Base interactions energy: -146.879 where: short stacking energy: -66.802 Base-Backbone interact. energy: -0.229 local terms energy: -79.908665 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -10.684 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: 4 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -153.950394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.950394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.950394 (E_RNA) where: Base-Base interactions energy: -88.139 where: short stacking energy: -43.774 Base-Backbone interact. energy: -0.421 local terms energy: -65.390033 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -92.691534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.691534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.691534 (E_RNA) where: Base-Base interactions energy: -37.670 where: short stacking energy: -20.178 Base-Backbone interact. energy: -0.440 local terms energy: -54.581722 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: 0.866 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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -156.527291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.527291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.527291 (E_RNA) where: Base-Base interactions energy: -91.437 where: short stacking energy: -47.712 Base-Backbone interact. energy: -0.338 local terms energy: -64.751745 where: bonds (distance) C4'-P energy: -6.880 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -282.283674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.283674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.283674 (E_RNA) where: Base-Base interactions energy: -196.532 where: short stacking energy: -84.027 Base-Backbone interact. energy: -0.357 local terms energy: -85.394831 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -15.959 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -264.750085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.750085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.750085 (E_RNA) where: Base-Base interactions energy: -187.063 where: short stacking energy: -70.720 Base-Backbone interact. energy: -0.208 local terms energy: -77.478869 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -226.247451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.247451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.247451 (E_RNA) where: Base-Base interactions energy: -152.716 where: short stacking energy: -62.346 Base-Backbone interact. energy: -0.136 local terms energy: -76.984357 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -211.398340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.398340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.398340 (E_RNA) where: Base-Base interactions energy: -142.460 where: short stacking energy: -54.651 Base-Backbone interact. energy: -0.563 local terms energy: -68.375599 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -4.259 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: 7 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -211.345742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.345742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.345742 (E_RNA) where: Base-Base interactions energy: -140.865 where: short stacking energy: -74.186 Base-Backbone interact. energy: -0.165 local terms energy: -70.315654 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -160.234069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.234069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.234069 (E_RNA) where: Base-Base interactions energy: -97.493 where: short stacking energy: -54.022 Base-Backbone interact. energy: -0.109 local terms energy: -62.631290 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -7.130 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: 2 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -162.869759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.869759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.869759 (E_RNA) where: Base-Base interactions energy: -94.016 where: short stacking energy: -58.026 Base-Backbone interact. energy: 1.647 local terms energy: -72.025751 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -4.270 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -84.644029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.644029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.644029 (E_RNA) where: Base-Base interactions energy: -28.874 where: short stacking energy: -24.903 Base-Backbone interact. energy: 0.228 local terms energy: -56.052287 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -282.138781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.138781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.138781 (E_RNA) where: Base-Base interactions energy: -190.212 where: short stacking energy: -87.652 Base-Backbone interact. energy: -0.472 local terms energy: -91.740860 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -275.088677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.088677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.088677 (E_RNA) where: Base-Base interactions energy: -195.176 where: short stacking energy: -75.550 Base-Backbone interact. energy: -0.251 local terms energy: -79.661509 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -236.325582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.325582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.325582 (E_RNA) where: Base-Base interactions energy: -152.058 where: short stacking energy: -74.599 Base-Backbone interact. energy: -1.558 local terms energy: -82.729436 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -218.245297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.245297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.245297 (E_RNA) where: Base-Base interactions energy: -134.018 where: short stacking energy: -66.894 Base-Backbone interact. energy: -0.311 local terms energy: -83.916712 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -202.882469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.882469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.882469 (E_RNA) where: Base-Base interactions energy: -132.669 where: short stacking energy: -53.656 Base-Backbone interact. energy: -0.602 local terms energy: -69.610576 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -170.980259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.980259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.980259 (E_RNA) where: Base-Base interactions energy: -104.062 where: short stacking energy: -50.974 Base-Backbone interact. energy: -0.170 local terms energy: -66.748717 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -7.112 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: 4 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -149.879995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.879995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.879995 (E_RNA) where: Base-Base interactions energy: -94.044 where: short stacking energy: -44.423 Base-Backbone interact. energy: -0.520 local terms energy: -55.651776 where: bonds (distance) C4'-P energy: -8.273 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -103.773170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.773170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.773170 (E_RNA) where: Base-Base interactions energy: -40.819 where: short stacking energy: -38.585 Base-Backbone interact. energy: -0.739 local terms energy: -62.215014 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -282.588160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.588160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.588160 (E_RNA) where: Base-Base interactions energy: -192.874 where: short stacking energy: -81.204 Base-Backbone interact. energy: -0.163 local terms energy: -89.550741 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -16.050 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: 6 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -268.568372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.568372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.568372 (E_RNA) where: Base-Base interactions energy: -194.778 where: short stacking energy: -78.488 Base-Backbone interact. energy: 2.608 local terms energy: -76.398447 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -235.875410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.875410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.875410 (E_RNA) where: Base-Base interactions energy: -160.392 where: short stacking energy: -71.519 Base-Backbone interact. energy: -1.862 local terms energy: -73.875064 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -9.198 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: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -225.914063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.914063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.914063 (E_RNA) where: Base-Base interactions energy: -147.637 where: short stacking energy: -70.250 Base-Backbone interact. energy: -0.006 local terms energy: -78.754185 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -11.886 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: 3 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -189.382175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.382175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.382175 (E_RNA) where: Base-Base interactions energy: -136.708 where: short stacking energy: -52.794 Base-Backbone interact. energy: -0.335 local terms energy: -52.338888 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -7.957 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -5.666 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: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -175.493872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.493872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.493872 (E_RNA) where: Base-Base interactions energy: -100.418 where: short stacking energy: -60.051 Base-Backbone interact. energy: -0.066 local terms energy: -75.009177 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -16.470 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: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -150.298991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.298991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.298991 (E_RNA) where: Base-Base interactions energy: -86.681 where: short stacking energy: -31.048 Base-Backbone interact. energy: -0.451 local terms energy: -63.167898 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -126.811931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.811931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.811931 (E_RNA) where: Base-Base interactions energy: -80.623 where: short stacking energy: -34.629 Base-Backbone interact. energy: 4.935 local terms energy: -51.124259 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -279.232175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.232175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.232175 (E_RNA) where: Base-Base interactions energy: -195.741 where: short stacking energy: -79.309 Base-Backbone interact. energy: -0.729 local terms energy: -82.761632 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -282.358591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.358591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.358591 (E_RNA) where: Base-Base interactions energy: -196.344 where: short stacking energy: -83.738 Base-Backbone interact. energy: -0.293 local terms energy: -85.722051 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -239.210745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.210745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.210745 (E_RNA) where: Base-Base interactions energy: -161.578 where: short stacking energy: -72.700 Base-Backbone interact. energy: 0.155 local terms energy: -77.787641 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -219.648749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.648749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.648749 (E_RNA) where: Base-Base interactions energy: -140.353 where: short stacking energy: -68.567 Base-Backbone interact. energy: -0.028 local terms energy: -79.267963 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -176.523130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.523130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.523130 (E_RNA) where: Base-Base interactions energy: -108.720 where: short stacking energy: -51.722 Base-Backbone interact. energy: -1.079 local terms energy: -66.724790 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -5.641 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -181.092771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.092771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.092771 (E_RNA) where: Base-Base interactions energy: -110.159 where: short stacking energy: -62.352 Base-Backbone interact. energy: 0.346 local terms energy: -72.050766 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -13.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -127.699661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.699661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.699661 (E_RNA) where: Base-Base interactions energy: -74.860 where: short stacking energy: -33.350 Base-Backbone interact. energy: 1.172 local terms energy: -54.389493 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -11.325 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: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -143.955023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.955023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.955023 (E_RNA) where: Base-Base interactions energy: -81.915 where: short stacking energy: -38.819 Base-Backbone interact. energy: 0.820 local terms energy: -62.860210 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -283.918231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.918231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.918231 (E_RNA) where: Base-Base interactions energy: -197.926 where: short stacking energy: -79.600 Base-Backbone interact. energy: -0.301 local terms energy: -85.691604 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -12.516 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: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -268.965914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.965914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.965914 (E_RNA) where: Base-Base interactions energy: -188.124 where: short stacking energy: -75.118 Base-Backbone interact. energy: -0.327 local terms energy: -80.514704 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -223.838733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.838733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.838733 (E_RNA) where: Base-Base interactions energy: -143.842 where: short stacking energy: -67.951 Base-Backbone interact. energy: 0.197 local terms energy: -81.402464 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -234.437641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.437641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.437641 (E_RNA) where: Base-Base interactions energy: -160.089 where: short stacking energy: -57.926 Base-Backbone interact. energy: 0.144 local terms energy: -75.723159 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -12.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -173.424389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.424389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.424389 (E_RNA) where: Base-Base interactions energy: -110.640 where: short stacking energy: -52.932 Base-Backbone interact. energy: -0.209 local terms energy: -62.575397 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -169.360299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.360299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.360299 (E_RNA) where: Base-Base interactions energy: -97.365 where: short stacking energy: -57.454 Base-Backbone interact. energy: -0.015 local terms energy: -72.259711 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -120.938281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.938281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.938281 (E_RNA) where: Base-Base interactions energy: -79.023 where: short stacking energy: -28.141 Base-Backbone interact. energy: -0.454 local terms energy: -45.320721 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: 2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -120.759979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.759979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.759979 (E_RNA) where: Base-Base interactions energy: -70.775 where: short stacking energy: -33.036 Base-Backbone interact. energy: -0.551 local terms energy: -51.334180 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -7.948 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: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -287.525207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.525207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.525207 (E_RNA) where: Base-Base interactions energy: -207.199 where: short stacking energy: -87.979 Base-Backbone interact. energy: 0.699 local terms energy: -81.024515 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -282.045317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.045317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.045317 (E_RNA) where: Base-Base interactions energy: -194.001 where: short stacking energy: -69.818 Base-Backbone interact. energy: -1.967 local terms energy: -86.076690 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -15.762 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -229.471867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.471867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.471867 (E_RNA) where: Base-Base interactions energy: -156.245 where: short stacking energy: -68.065 Base-Backbone interact. energy: -0.363 local terms energy: -73.629742 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -11.539 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: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -230.909871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.909871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.909871 (E_RNA) where: Base-Base interactions energy: -158.812 where: short stacking energy: -60.541 Base-Backbone interact. energy: -0.201 local terms energy: -73.656344 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -169.525832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.525832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.525832 (E_RNA) where: Base-Base interactions energy: -109.338 where: short stacking energy: -47.487 Base-Backbone interact. energy: -0.354 local terms energy: -59.834172 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -7.689 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -2.045 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: 1 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -159.624591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.624591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.624591 (E_RNA) where: Base-Base interactions energy: -97.151 where: short stacking energy: -49.514 Base-Backbone interact. energy: -0.414 local terms energy: -62.059696 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -8.441 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -154.250038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.250038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.250038 (E_RNA) where: Base-Base interactions energy: -93.839 where: short stacking energy: -46.512 Base-Backbone interact. energy: -0.330 local terms energy: -60.080924 where: bonds (distance) C4'-P energy: -8.267 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -7.841 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: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -122.236063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.236063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.236063 (E_RNA) where: Base-Base interactions energy: -57.838 where: short stacking energy: -33.555 Base-Backbone interact. energy: -0.168 local terms energy: -64.229970 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -290.094759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.094759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.094759 (E_RNA) where: Base-Base interactions energy: -205.415 where: short stacking energy: -86.622 Base-Backbone interact. energy: 1.012 local terms energy: -85.691917 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -12.706 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -269.254489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.254489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.254489 (E_RNA) where: Base-Base interactions energy: -189.725 where: short stacking energy: -73.248 Base-Backbone interact. energy: -0.083 local terms energy: -79.446519 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -235.525065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.525065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.525065 (E_RNA) where: Base-Base interactions energy: -157.329 where: short stacking energy: -62.685 Base-Backbone interact. energy: -1.407 local terms energy: -76.789555 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -222.094771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.094771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.094771 (E_RNA) where: Base-Base interactions energy: -143.294 where: short stacking energy: -60.123 Base-Backbone interact. energy: -0.519 local terms energy: -78.282037 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -10.460 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: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -185.706539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.706539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.706539 (E_RNA) where: Base-Base interactions energy: -118.874 where: short stacking energy: -58.897 Base-Backbone interact. energy: -0.283 local terms energy: -66.550057 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -3.906 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: 1 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -143.707385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.707385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.707385 (E_RNA) where: Base-Base interactions energy: -81.359 where: short stacking energy: -41.139 Base-Backbone interact. energy: -0.083 local terms energy: -62.850311 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -142.978038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.978038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.978038 (E_RNA) where: Base-Base interactions energy: -76.335 where: short stacking energy: -31.898 Base-Backbone interact. energy: -0.451 local terms energy: -66.642147 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -118.844763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.844763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.844763 (E_RNA) where: Base-Base interactions energy: -68.318 where: short stacking energy: -36.325 Base-Backbone interact. energy: -0.158 local terms energy: -50.368620 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -0.212 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -281.518084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.518084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.518084 (E_RNA) where: Base-Base interactions energy: -196.451 where: short stacking energy: -84.038 Base-Backbone interact. energy: -0.259 local terms energy: -84.807599 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -281.968157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.968157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.968157 (E_RNA) where: Base-Base interactions energy: -195.732 where: short stacking energy: -80.057 Base-Backbone interact. energy: -0.309 local terms energy: -85.927878 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -14.315 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: 8 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -245.716918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.716918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.716918 (E_RNA) where: Base-Base interactions energy: -170.017 where: short stacking energy: -69.031 Base-Backbone interact. energy: -0.512 local terms energy: -75.187230 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -206.715890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.715890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.715890 (E_RNA) where: Base-Base interactions energy: -131.603 where: short stacking energy: -67.439 Base-Backbone interact. energy: -0.203 local terms energy: -74.909632 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -11.265 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: 7 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -216.205282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.205282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.205282 (E_RNA) where: Base-Base interactions energy: -134.858 where: short stacking energy: -58.219 Base-Backbone interact. energy: -0.271 local terms energy: -81.210612 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -13.408 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: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -163.756774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.756774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.756774 (E_RNA) where: Base-Base interactions energy: -93.070 where: short stacking energy: -51.372 Base-Backbone interact. energy: -0.072 local terms energy: -70.614351 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -167.638878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.638878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.638878 (E_RNA) where: Base-Base interactions energy: -100.226 where: short stacking energy: -46.875 Base-Backbone interact. energy: 0.995 local terms energy: -68.674526 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -124.059556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.059556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.059556 (E_RNA) where: Base-Base interactions energy: -67.002 where: short stacking energy: -36.319 Base-Backbone interact. energy: -0.256 local terms energy: -56.801626 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -5.413 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -280.780842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.780842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.780842 (E_RNA) where: Base-Base interactions energy: -200.216 where: short stacking energy: -91.338 Base-Backbone interact. energy: 1.264 local terms energy: -81.828947 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -12.143 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: 6 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -282.870350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.870350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.870350 (E_RNA) where: Base-Base interactions energy: -211.692 where: short stacking energy: -83.959 Base-Backbone interact. energy: 0.633 local terms energy: -71.812027 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -4.023 tors. eta vs tors. theta energy: -8.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -257.095908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.095908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.095908 (E_RNA) where: Base-Base interactions energy: -178.083 where: short stacking energy: -73.116 Base-Backbone interact. energy: -0.806 local terms energy: -78.207185 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -8.068 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: 3 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -202.768583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.768583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.768583 (E_RNA) where: Base-Base interactions energy: -121.930 where: short stacking energy: -61.415 Base-Backbone interact. energy: -1.321 local terms energy: -79.517783 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -10.204 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: 82 Temperature: 1.157143 Total energy: -227.046896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.046896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.046896 (E_RNA) where: Base-Base interactions energy: -148.327 where: short stacking energy: -70.692 Base-Backbone interact. energy: -0.639 local terms energy: -78.080599 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -13.664 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: 2 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -160.302682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.302682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.302682 (E_RNA) where: Base-Base interactions energy: -93.670 where: short stacking energy: -47.396 Base-Backbone interact. energy: -0.514 local terms energy: -66.118189 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -159.123428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.123428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.123428 (E_RNA) where: Base-Base interactions energy: -97.225 where: short stacking energy: -52.995 Base-Backbone interact. energy: -0.740 local terms energy: -61.158754 where: bonds (distance) C4'-P energy: -6.985 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -6.004 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: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -126.742474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.742474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.742474 (E_RNA) where: Base-Base interactions energy: -81.357 where: short stacking energy: -37.097 Base-Backbone interact. energy: -0.083 local terms energy: -45.302418 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -290.111412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.111412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.111412 (E_RNA) where: Base-Base interactions energy: -200.714 where: short stacking energy: -80.540 Base-Backbone interact. energy: -0.538 local terms energy: -88.860006 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -15.140 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: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -281.393705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.393705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.393705 (E_RNA) where: Base-Base interactions energy: -195.737 where: short stacking energy: -80.278 Base-Backbone interact. energy: -0.228 local terms energy: -85.428710 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -256.772082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.772082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.772082 (E_RNA) where: Base-Base interactions energy: -183.463 where: short stacking energy: -69.355 Base-Backbone interact. energy: -0.340 local terms energy: -72.969016 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -16.190 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: 7 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -223.360895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.360895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.360895 (E_RNA) where: Base-Base interactions energy: -142.665 where: short stacking energy: -63.547 Base-Backbone interact. energy: -0.171 local terms energy: -80.525657 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -11.984 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: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -185.808407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.808407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.808407 (E_RNA) where: Base-Base interactions energy: -116.121 where: short stacking energy: -52.963 Base-Backbone interact. energy: -1.693 local terms energy: -67.994128 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -174.937188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.937188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.937188 (E_RNA) where: Base-Base interactions energy: -99.899 where: short stacking energy: -66.888 Base-Backbone interact. energy: 0.191 local terms energy: -75.766881 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -13.497 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: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -139.741092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.741092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.741092 (E_RNA) where: Base-Base interactions energy: -83.832 where: short stacking energy: -42.906 Base-Backbone interact. energy: -0.438 local terms energy: -55.471002 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -7.587 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -142.040411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.040411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.040411 (E_RNA) where: Base-Base interactions energy: -74.141 where: short stacking energy: -37.316 Base-Backbone interact. energy: -0.249 local terms energy: -67.650439 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -286.072289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.072289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.072289 (E_RNA) where: Base-Base interactions energy: -196.859 where: short stacking energy: -78.517 Base-Backbone interact. energy: -0.268 local terms energy: -88.945459 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -14.626 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: 6 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -268.897244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.897244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.897244 (E_RNA) where: Base-Base interactions energy: -193.694 where: short stacking energy: -75.616 Base-Backbone interact. energy: -0.174 local terms energy: -75.029728 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -262.419563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.419563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.419563 (E_RNA) where: Base-Base interactions energy: -182.014 where: short stacking energy: -75.838 Base-Backbone interact. energy: 1.236 local terms energy: -81.641979 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -241.391395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.391395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.391395 (E_RNA) where: Base-Base interactions energy: -151.050 where: short stacking energy: -72.789 Base-Backbone interact. energy: -0.037 local terms energy: -90.304442 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -12.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -174.539558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.539558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.539558 (E_RNA) where: Base-Base interactions energy: -96.819 where: short stacking energy: -54.352 Base-Backbone interact. energy: -0.323 local terms energy: -78.147646 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -186.538477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.538477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.538477 (E_RNA) where: Base-Base interactions energy: -120.270 where: short stacking energy: -54.773 Base-Backbone interact. energy: -0.473 local terms energy: -65.795539 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -6.679 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: 2 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -157.635962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.635962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.635962 (E_RNA) where: Base-Base interactions energy: -93.079 where: short stacking energy: -49.184 Base-Backbone interact. energy: 0.043 local terms energy: -64.599885 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -5.389 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: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -139.928844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.928844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.928844 (E_RNA) where: Base-Base interactions energy: -82.811 where: short stacking energy: -44.696 Base-Backbone interact. energy: 0.284 local terms energy: -57.402496 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -269.506053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.506053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.506053 (E_RNA) where: Base-Base interactions energy: -191.498 where: short stacking energy: -78.303 Base-Backbone interact. energy: -0.239 local terms energy: -77.769289 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -274.191832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.191832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.191832 (E_RNA) where: Base-Base interactions energy: -194.815 where: short stacking energy: -79.376 Base-Backbone interact. energy: -0.884 local terms energy: -78.735711 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -254.085418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.085418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.085418 (E_RNA) where: Base-Base interactions energy: -178.258 where: short stacking energy: -73.479 Base-Backbone interact. energy: 1.223 local terms energy: -77.050039 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -238.288642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.288642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.288642 (E_RNA) where: Base-Base interactions energy: -160.807 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.423 local terms energy: -77.059065 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -183.315157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.315157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.315157 (E_RNA) where: Base-Base interactions energy: -111.883 where: short stacking energy: -58.545 Base-Backbone interact. energy: -0.424 local terms energy: -71.007241 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -192.066965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.066965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.066965 (E_RNA) where: Base-Base interactions energy: -126.490 where: short stacking energy: -54.010 Base-Backbone interact. energy: -1.082 local terms energy: -64.495369 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -11.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -159.350659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.350659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.350659 (E_RNA) where: Base-Base interactions energy: -103.335 where: short stacking energy: -51.648 Base-Backbone interact. energy: -0.320 local terms energy: -55.695837 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -5.261 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: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -165.832492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.832492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.832492 (E_RNA) where: Base-Base interactions energy: -105.866 where: short stacking energy: -59.079 Base-Backbone interact. energy: -0.236 local terms energy: -59.729937 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -6.917 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -8.570 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -293.095275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.095275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.095275 (E_RNA) where: Base-Base interactions energy: -200.199 where: short stacking energy: -81.731 Base-Backbone interact. energy: 0.138 local terms energy: -93.034230 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -258.563014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.563014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.563014 (E_RNA) where: Base-Base interactions energy: -177.986 where: short stacking energy: -72.886 Base-Backbone interact. energy: -0.666 local terms energy: -80.081001 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -255.004679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.004679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.004679 (E_RNA) where: Base-Base interactions energy: -183.083 where: short stacking energy: -71.383 Base-Backbone interact. energy: 1.626 local terms energy: -73.547746 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -246.285401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.285401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.285401 (E_RNA) where: Base-Base interactions energy: -170.576 where: short stacking energy: -72.274 Base-Backbone interact. energy: -0.303 local terms energy: -75.406210 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -214.371324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.371324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.371324 (E_RNA) where: Base-Base interactions energy: -132.341 where: short stacking energy: -51.520 Base-Backbone interact. energy: -2.008 local terms energy: -80.022012 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -8.789 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: 1 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -173.821704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.821704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.821704 (E_RNA) where: Base-Base interactions energy: -110.122 where: short stacking energy: -49.167 Base-Backbone interact. energy: -0.297 local terms energy: -63.402775 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -173.831257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.831257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.831257 (E_RNA) where: Base-Base interactions energy: -105.907 where: short stacking energy: -50.430 Base-Backbone interact. energy: 1.778 local terms energy: -69.702427 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -7.672 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: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -139.594648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.594648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.594648 (E_RNA) where: Base-Base interactions energy: -85.383 where: short stacking energy: -34.991 Base-Backbone interact. energy: 0.204 local terms energy: -55.331944 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -287.743163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.743163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.743163 (E_RNA) where: Base-Base interactions energy: -201.206 where: short stacking energy: -85.093 Base-Backbone interact. energy: -0.910 local terms energy: -85.626788 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -259.782337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.782337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.782337 (E_RNA) where: Base-Base interactions energy: -179.219 where: short stacking energy: -72.426 Base-Backbone interact. energy: -0.338 local terms energy: -80.226068 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -260.279134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.279134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.279134 (E_RNA) where: Base-Base interactions energy: -187.123 where: short stacking energy: -73.658 Base-Backbone interact. energy: 0.680 local terms energy: -74.215097 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -261.156103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.156103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.156103 (E_RNA) where: Base-Base interactions energy: -185.420 where: short stacking energy: -85.041 Base-Backbone interact. energy: -0.221 local terms energy: -75.515159 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -224.959118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.959118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.959118 (E_RNA) where: Base-Base interactions energy: -147.278 where: short stacking energy: -74.102 Base-Backbone interact. energy: -1.626 local terms energy: -76.055704 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -180.238440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.238440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.238440 (E_RNA) where: Base-Base interactions energy: -114.847 where: short stacking energy: -54.096 Base-Backbone interact. energy: -0.373 local terms energy: -65.018524 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -145.790314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.790314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.790314 (E_RNA) where: Base-Base interactions energy: -87.036 where: short stacking energy: -38.677 Base-Backbone interact. energy: -0.345 local terms energy: -58.409276 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -118.233612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.233612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.233612 (E_RNA) where: Base-Base interactions energy: -63.879 where: short stacking energy: -23.515 Base-Backbone interact. energy: -0.233 local terms energy: -54.449627 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -1.618 tors. eta vs tors. theta energy: 2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -267.138552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.138552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.138552 (E_RNA) where: Base-Base interactions energy: -186.858 where: short stacking energy: -78.317 Base-Backbone interact. energy: -0.020 local terms energy: -81.697270 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -271.069938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.069938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.069938 (E_RNA) where: Base-Base interactions energy: -181.877 where: short stacking energy: -81.571 Base-Backbone interact. energy: -0.300 local terms energy: -88.893559 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -15.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -267.632511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.632511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.632511 (E_RNA) where: Base-Base interactions energy: -177.113 where: short stacking energy: -68.646 Base-Backbone interact. energy: -1.626 local terms energy: -88.893689 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -12.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -271.916702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.916702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.916702 (E_RNA) where: Base-Base interactions energy: -181.007 where: short stacking energy: -83.826 Base-Backbone interact. energy: 0.043 local terms energy: -90.952255 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -224.748868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.748868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.748868 (E_RNA) where: Base-Base interactions energy: -144.796 where: short stacking energy: -65.090 Base-Backbone interact. energy: -0.440 local terms energy: -81.135530 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -200.957079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.957079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.957079 (E_RNA) where: Base-Base interactions energy: -124.649 where: short stacking energy: -63.441 Base-Backbone interact. energy: 0.698 local terms energy: -77.005832 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -17.873 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: 1 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -131.958279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.958279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.958279 (E_RNA) where: Base-Base interactions energy: -72.901 where: short stacking energy: -26.374 Base-Backbone interact. energy: -0.393 local terms energy: -58.663505 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: 3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -97.244639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.244639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.244639 (E_RNA) where: Base-Base interactions energy: -42.999 where: short stacking energy: -39.054 Base-Backbone interact. energy: -0.324 local terms energy: -53.921492 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -281.871817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.871817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.871817 (E_RNA) where: Base-Base interactions energy: -195.242 where: short stacking energy: -82.609 Base-Backbone interact. energy: 0.222 local terms energy: -87.466248 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -260.119275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.119275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.119275 (E_RNA) where: Base-Base interactions energy: -180.190 where: short stacking energy: -72.523 Base-Backbone interact. energy: -0.990 local terms energy: -80.248677 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -253.082061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.082061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.082061 (E_RNA) where: Base-Base interactions energy: -163.470 where: short stacking energy: -67.715 Base-Backbone interact. energy: -0.447 local terms energy: -89.164400 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -268.533793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.533793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.533793 (E_RNA) where: Base-Base interactions energy: -191.062 where: short stacking energy: -75.507 Base-Backbone interact. energy: -0.741 local terms energy: -77.895456 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -229.110932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.110932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.110932 (E_RNA) where: Base-Base interactions energy: -150.462 where: short stacking energy: -70.038 Base-Backbone interact. energy: -0.387 local terms energy: -78.261959 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -11.030 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: 4 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -194.165774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.165774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.165774 (E_RNA) where: Base-Base interactions energy: -115.818 where: short stacking energy: -60.202 Base-Backbone interact. energy: -0.133 local terms energy: -78.214584 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -132.657097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.657097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.657097 (E_RNA) where: Base-Base interactions energy: -73.053 where: short stacking energy: -34.606 Base-Backbone interact. energy: -0.437 local terms energy: -59.189077 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -92.271412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.271412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.271412 (E_RNA) where: Base-Base interactions energy: -46.493 where: short stacking energy: -22.862 Base-Backbone interact. energy: -0.361 local terms energy: -45.599179 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: 2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -287.187840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.187840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.187840 (E_RNA) where: Base-Base interactions energy: -199.819 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.109 local terms energy: -87.259610 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -265.680499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.680499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.680499 (E_RNA) where: Base-Base interactions energy: -171.334 where: short stacking energy: -62.962 Base-Backbone interact. energy: -2.002 local terms energy: -92.345335 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -13.367 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: 7 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -273.240031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.240031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.240031 (E_RNA) where: Base-Base interactions energy: -192.722 where: short stacking energy: -89.452 Base-Backbone interact. energy: -0.023 local terms energy: -80.495112 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -261.286187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.286187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.286187 (E_RNA) where: Base-Base interactions energy: -185.103 where: short stacking energy: -79.510 Base-Backbone interact. energy: -0.180 local terms energy: -76.003415 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -229.240145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.240145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.240145 (E_RNA) where: Base-Base interactions energy: -148.642 where: short stacking energy: -68.715 Base-Backbone interact. energy: -1.513 local terms energy: -79.085259 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -158.628224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.628224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.628224 (E_RNA) where: Base-Base interactions energy: -94.318 where: short stacking energy: -50.905 Base-Backbone interact. energy: 0.120 local terms energy: -64.430080 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -154.110429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.110429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.110429 (E_RNA) where: Base-Base interactions energy: -95.524 where: short stacking energy: -44.494 Base-Backbone interact. energy: -0.390 local terms energy: -58.196624 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -85.376753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.376753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.376753 (E_RNA) where: Base-Base interactions energy: -23.458 where: short stacking energy: -19.581 Base-Backbone interact. energy: -0.227 local terms energy: -62.552426 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: 0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -287.126615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.126615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.126615 (E_RNA) where: Base-Base interactions energy: -193.515 where: short stacking energy: -80.998 Base-Backbone interact. energy: -0.176 local terms energy: -93.434858 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -12.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -302.587911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.587911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.587911 (E_RNA) where: Base-Base interactions energy: -205.002 where: short stacking energy: -96.226 Base-Backbone interact. energy: -0.007 local terms energy: -97.579027 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -21.709 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: 91 Temperature: 1.028571 Total energy: -262.496210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.496210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.496210 (E_RNA) where: Base-Base interactions energy: -172.593 where: short stacking energy: -62.649 Base-Backbone interact. energy: -2.070 local terms energy: -87.833676 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -264.541704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.541704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.541704 (E_RNA) where: Base-Base interactions energy: -190.694 where: short stacking energy: -86.187 Base-Backbone interact. energy: 0.570 local terms energy: -74.535326 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -222.733910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.733910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.733910 (E_RNA) where: Base-Base interactions energy: -143.140 where: short stacking energy: -64.126 Base-Backbone interact. energy: -0.593 local terms energy: -79.001042 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -9.142 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: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -176.828001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.828001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.828001 (E_RNA) where: Base-Base interactions energy: -102.266 where: short stacking energy: -55.786 Base-Backbone interact. energy: -0.304 local terms energy: -74.411922 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -12.392 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: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -151.808350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.808350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.808350 (E_RNA) where: Base-Base interactions energy: -81.205 where: short stacking energy: -41.521 Base-Backbone interact. energy: -0.413 local terms energy: -70.189738 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -1.911 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -100.535590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.535590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.535590 (E_RNA) where: Base-Base interactions energy: -44.971 where: short stacking energy: -40.055 Base-Backbone interact. energy: -0.422 local terms energy: -55.227237 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -309.077232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.077232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.077232 (E_RNA) where: Base-Base interactions energy: -218.973 where: short stacking energy: -100.914 Base-Backbone interact. energy: -0.374 local terms energy: -89.730218 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -21.155 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: 92 Temperature: 0.964286 Total energy: -282.872372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.872372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.872372 (E_RNA) where: Base-Base interactions energy: -191.303 where: short stacking energy: -85.708 Base-Backbone interact. energy: -1.147 local terms energy: -90.422830 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -17.871 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: 5 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -252.332241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.332241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.332241 (E_RNA) where: Base-Base interactions energy: -163.558 where: short stacking energy: -68.928 Base-Backbone interact. energy: -0.290 local terms energy: -88.484110 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -251.645450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.645450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.645450 (E_RNA) where: Base-Base interactions energy: -166.325 where: short stacking energy: -70.757 Base-Backbone interact. energy: -0.436 local terms energy: -84.884647 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -13.303 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: 3 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -212.746603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.746603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.746603 (E_RNA) where: Base-Base interactions energy: -131.251 where: short stacking energy: -53.459 Base-Backbone interact. energy: -0.989 local terms energy: -80.507392 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -12.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -159.768389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.768389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.768389 (E_RNA) where: Base-Base interactions energy: -92.188 where: short stacking energy: -45.568 Base-Backbone interact. energy: -0.472 local terms energy: -67.494760 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -154.396715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.396715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.396715 (E_RNA) where: Base-Base interactions energy: -91.000 where: short stacking energy: -45.821 Base-Backbone interact. energy: -0.438 local terms energy: -62.958814 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -99.725166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.725166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.725166 (E_RNA) where: Base-Base interactions energy: -41.823 where: short stacking energy: -30.490 Base-Backbone interact. energy: 0.161 local terms energy: -58.173236 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -295.532010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.532010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.532010 (E_RNA) where: Base-Base interactions energy: -205.136 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.321 local terms energy: -90.074489 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -286.150367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.150367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.150367 (E_RNA) where: Base-Base interactions energy: -199.347 where: short stacking energy: -81.804 Base-Backbone interact. energy: -0.201 local terms energy: -86.602094 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -251.325824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.325824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.325824 (E_RNA) where: Base-Base interactions energy: -171.557 where: short stacking energy: -70.461 Base-Backbone interact. energy: -0.332 local terms energy: -79.713659 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -248.234249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.234249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.234249 (E_RNA) where: Base-Base interactions energy: -165.677 where: short stacking energy: -66.150 Base-Backbone interact. energy: -2.230 local terms energy: -80.327491 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -9.379 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: 3 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -204.840834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.840834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.840834 (E_RNA) where: Base-Base interactions energy: -132.218 where: short stacking energy: -52.045 Base-Backbone interact. energy: -0.714 local terms energy: -71.908910 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -170.695691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.695691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.695691 (E_RNA) where: Base-Base interactions energy: -100.813 where: short stacking energy: -40.716 Base-Backbone interact. energy: -0.840 local terms energy: -69.042646 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -176.053571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.053571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.053571 (E_RNA) where: Base-Base interactions energy: -112.267 where: short stacking energy: -46.128 Base-Backbone interact. energy: -0.269 local terms energy: -63.517594 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -100.343307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.343307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.343307 (E_RNA) where: Base-Base interactions energy: -53.082 where: short stacking energy: -32.849 Base-Backbone interact. energy: -0.531 local terms energy: -49.529780 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: 2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -287.779341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.779341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.779341 (E_RNA) where: Base-Base interactions energy: -203.276 where: short stacking energy: -88.965 Base-Backbone interact. energy: -0.067 local terms energy: -84.437016 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -17.400 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: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -282.659893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.659893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.659893 (E_RNA) where: Base-Base interactions energy: -201.167 where: short stacking energy: -84.942 Base-Backbone interact. energy: -0.385 local terms energy: -81.108087 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -260.280190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.280190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.280190 (E_RNA) where: Base-Base interactions energy: -182.560 where: short stacking energy: -73.201 Base-Backbone interact. energy: 1.574 local terms energy: -79.471627 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -246.653446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.653446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.653446 (E_RNA) where: Base-Base interactions energy: -166.506 where: short stacking energy: -78.029 Base-Backbone interact. energy: 0.430 local terms energy: -80.684913 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -167.992870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.992870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.992870 (E_RNA) where: Base-Base interactions energy: -102.892 where: short stacking energy: -59.042 Base-Backbone interact. energy: -0.283 local terms energy: -64.817528 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -10.303 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: 3 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -174.011773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.011773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.011773 (E_RNA) where: Base-Base interactions energy: -103.280 where: short stacking energy: -49.927 Base-Backbone interact. energy: -1.027 local terms energy: -69.704686 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -183.714109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.714109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.714109 (E_RNA) where: Base-Base interactions energy: -118.039 where: short stacking energy: -49.279 Base-Backbone interact. energy: -0.206 local terms energy: -65.469347 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -84.618354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.618354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.618354 (E_RNA) where: Base-Base interactions energy: -20.782 where: short stacking energy: -20.402 Base-Backbone interact. energy: -0.304 local terms energy: -63.860661 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: 1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -291.388649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.388649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.388649 (E_RNA) where: Base-Base interactions energy: -203.154 where: short stacking energy: -86.151 Base-Backbone interact. energy: -0.417 local terms energy: -87.851916 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -264.208999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.208999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.208999 (E_RNA) where: Base-Base interactions energy: -190.300 where: short stacking energy: -74.039 Base-Backbone interact. energy: -0.687 local terms energy: -73.221903 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -253.744714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.744714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.744714 (E_RNA) where: Base-Base interactions energy: -171.951 where: short stacking energy: -78.390 Base-Backbone interact. energy: -1.409 local terms energy: -80.804967 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -13.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -246.991705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.991705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.991705 (E_RNA) where: Base-Base interactions energy: -165.057 where: short stacking energy: -72.139 Base-Backbone interact. energy: -0.668 local terms energy: -81.266981 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -13.805 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: 4 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -166.710392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.710392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.710392 (E_RNA) where: Base-Base interactions energy: -108.345 where: short stacking energy: -53.877 Base-Backbone interact. energy: -0.119 local terms energy: -58.245964 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -169.510521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.510521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.510521 (E_RNA) where: Base-Base interactions energy: -104.792 where: short stacking energy: -48.510 Base-Backbone interact. energy: 0.909 local terms energy: -65.627151 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -8.171 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -182.864403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.864403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.864403 (E_RNA) where: Base-Base interactions energy: -123.329 where: short stacking energy: -56.525 Base-Backbone interact. energy: 2.270 local terms energy: -64.270147 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -8.723 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: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -94.243006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.243006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.243006 (E_RNA) where: Base-Base interactions energy: -34.960 where: short stacking energy: -18.593 Base-Backbone interact. energy: 0.269 local terms energy: -59.639594 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: 5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -300.303715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.303715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.303715 (E_RNA) where: Base-Base interactions energy: -206.991 where: short stacking energy: -88.812 Base-Backbone interact. energy: 0.069 local terms energy: -93.382435 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -275.094139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.094139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.094139 (E_RNA) where: Base-Base interactions energy: -193.884 where: short stacking energy: -78.435 Base-Backbone interact. energy: -0.366 local terms energy: -81.116782 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -258.306647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.306647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.306647 (E_RNA) where: Base-Base interactions energy: -178.137 where: short stacking energy: -81.659 Base-Backbone interact. energy: -1.285 local terms energy: -78.884576 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -15.377 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: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -254.567957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.567957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.567957 (E_RNA) where: Base-Base interactions energy: -173.425 where: short stacking energy: -72.355 Base-Backbone interact. energy: -0.283 local terms energy: -81.157203 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -172.570954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.570954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.570954 (E_RNA) where: Base-Base interactions energy: -105.823 where: short stacking energy: -39.830 Base-Backbone interact. energy: -1.070 local terms energy: -65.677855 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -4.076 tors. eta vs tors. theta energy: -2.654 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: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -166.619480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.619480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.619480 (E_RNA) where: Base-Base interactions energy: -106.829 where: short stacking energy: -55.231 Base-Backbone interact. energy: -0.893 local terms energy: -58.925499 where: bonds (distance) C4'-P energy: -6.660 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -176.904018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.904018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.904018 (E_RNA) where: Base-Base interactions energy: -100.339 where: short stacking energy: -37.537 Base-Backbone interact. energy: 0.287 local terms energy: -76.851736 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -5.518 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: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -89.239643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.239643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.239643 (E_RNA) where: Base-Base interactions energy: -29.086 where: short stacking energy: -27.410 Base-Backbone interact. energy: -0.659 local terms energy: -59.493723 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: 6.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -294.117183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.117183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.117183 (E_RNA) where: Base-Base interactions energy: -205.796 where: short stacking energy: -84.370 Base-Backbone interact. energy: -0.063 local terms energy: -88.258100 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -269.973337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.973337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.973337 (E_RNA) where: Base-Base interactions energy: -185.459 where: short stacking energy: -66.200 Base-Backbone interact. energy: -1.170 local terms energy: -84.057711 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -261.931887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.931887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.931887 (E_RNA) where: Base-Base interactions energy: -174.054 where: short stacking energy: -76.721 Base-Backbone interact. energy: -0.866 local terms energy: -87.762908 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -243.932346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.932346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.932346 (E_RNA) where: Base-Base interactions energy: -159.796 where: short stacking energy: -68.687 Base-Backbone interact. energy: 0.035 local terms energy: -84.171008 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -205.107234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.107234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.107234 (E_RNA) where: Base-Base interactions energy: -121.259 where: short stacking energy: -76.069 Base-Backbone interact. energy: -0.190 local terms energy: -83.658878 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -18.918 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: 1 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -190.785777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.785777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.785777 (E_RNA) where: Base-Base interactions energy: -118.279 where: short stacking energy: -53.808 Base-Backbone interact. energy: -1.118 local terms energy: -71.629627 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -170.569006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.569006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.569006 (E_RNA) where: Base-Base interactions energy: -100.132 where: short stacking energy: -61.076 Base-Backbone interact. energy: -0.787 local terms energy: -69.650773 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -79.831423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.831423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.831423 (E_RNA) where: Base-Base interactions energy: -26.891 where: short stacking energy: -25.623 Base-Backbone interact. energy: -0.362 local terms energy: -55.013523 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: 2.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -304.304930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.304930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.304930 (E_RNA) where: Base-Base interactions energy: -211.402 where: short stacking energy: -88.352 Base-Backbone interact. energy: -0.012 local terms energy: -92.890748 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -15.361 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: 6 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -278.438708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.438708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.438708 (E_RNA) where: Base-Base interactions energy: -199.580 where: short stacking energy: -80.350 Base-Backbone interact. energy: -0.299 local terms energy: -78.560392 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -263.989612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.989612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.989612 (E_RNA) where: Base-Base interactions energy: -179.153 where: short stacking energy: -78.299 Base-Backbone interact. energy: -0.512 local terms energy: -84.324860 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -10.128 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: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -232.656736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.656736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.656736 (E_RNA) where: Base-Base interactions energy: -175.812 where: short stacking energy: -61.601 Base-Backbone interact. energy: -0.383 local terms energy: -56.462200 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -8.140 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -189.804451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.804451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.804451 (E_RNA) where: Base-Base interactions energy: -118.913 where: short stacking energy: -52.050 Base-Backbone interact. energy: -0.116 local terms energy: -70.775872 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -8.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -203.971119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.971119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971119 (E_RNA) where: Base-Base interactions energy: -124.105 where: short stacking energy: -72.416 Base-Backbone interact. energy: -0.833 local terms energy: -79.033243 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -155.827972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.827972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.827972 (E_RNA) where: Base-Base interactions energy: -83.266 where: short stacking energy: -52.123 Base-Backbone interact. energy: -0.235 local terms energy: -72.327219 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -84.343224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.343224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.343224 (E_RNA) where: Base-Base interactions energy: -33.068 where: short stacking energy: -26.864 Base-Backbone interact. energy: -0.467 local terms energy: -50.807764 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: 2.872 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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -305.475843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.475843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.475843 (E_RNA) where: Base-Base interactions energy: -213.474 where: short stacking energy: -94.463 Base-Backbone interact. energy: -0.443 local terms energy: -91.559038 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -280.499688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.499688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.499688 (E_RNA) where: Base-Base interactions energy: -202.398 where: short stacking energy: -83.484 Base-Backbone interact. energy: -0.186 local terms energy: -77.915806 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -10.957 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: 5 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -274.039578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.039578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.039578 (E_RNA) where: Base-Base interactions energy: -185.496 where: short stacking energy: -78.271 Base-Backbone interact. energy: -0.227 local terms energy: -88.317039 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -13.084 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: 8 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -249.070502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.070502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.070502 (E_RNA) where: Base-Base interactions energy: -169.974 where: short stacking energy: -68.455 Base-Backbone interact. energy: -0.157 local terms energy: -78.939919 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -10.460 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: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -204.323334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.323334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.323334 (E_RNA) where: Base-Base interactions energy: -126.365 where: short stacking energy: -58.737 Base-Backbone interact. energy: -0.388 local terms energy: -77.570600 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -164.622057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.622057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.622057 (E_RNA) where: Base-Base interactions energy: -98.684 where: short stacking energy: -55.158 Base-Backbone interact. energy: 0.806 local terms energy: -66.743283 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -140.002944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.002944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.002944 (E_RNA) where: Base-Base interactions energy: -78.343 where: short stacking energy: -37.598 Base-Backbone interact. energy: 1.019 local terms energy: -62.678737 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -8.671 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: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -82.098105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.098105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.098105 (E_RNA) where: Base-Base interactions energy: -27.702 where: short stacking energy: -21.122 Base-Backbone interact. energy: -1.446 local terms energy: -52.950409 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: 8.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -285.776330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.776330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.776330 (E_RNA) where: Base-Base interactions energy: -198.864 where: short stacking energy: -80.253 Base-Backbone interact. energy: 0.063 local terms energy: -86.974919 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -288.788273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.788273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.788273 (E_RNA) where: Base-Base interactions energy: -201.207 where: short stacking energy: -89.958 Base-Backbone interact. energy: -0.007 local terms energy: -87.574199 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -15.420 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: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -256.025698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.025698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.025698 (E_RNA) where: Base-Base interactions energy: -175.263 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.414 local terms energy: -80.348556 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -13.188 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -261.433544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.433544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.433544 (E_RNA) where: Base-Base interactions energy: -177.860 where: short stacking energy: -73.202 Base-Backbone interact. energy: -0.258 local terms energy: -83.316095 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -198.107219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.107219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.107219 (E_RNA) where: Base-Base interactions energy: -131.025 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.494 local terms energy: -66.588526 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -164.991250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.991250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.991250 (E_RNA) where: Base-Base interactions energy: -94.497 where: short stacking energy: -45.215 Base-Backbone interact. energy: -0.109 local terms energy: -70.385081 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -11.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -146.329818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.329818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.329818 (E_RNA) where: Base-Base interactions energy: -90.832 where: short stacking energy: -37.180 Base-Backbone interact. energy: -0.499 local terms energy: -54.999590 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -80.944150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.944150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.944150 (E_RNA) where: Base-Base interactions energy: -32.017 where: short stacking energy: -24.700 Base-Backbone interact. energy: 0.163 local terms energy: -49.089647 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -7.258 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -0.669 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: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -289.926925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.926925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.926925 (E_RNA) where: Base-Base interactions energy: -206.856 where: short stacking energy: -83.955 Base-Backbone interact. energy: -0.116 local terms energy: -82.955286 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -8.438 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: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -291.571903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.571903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.571903 (E_RNA) where: Base-Base interactions energy: -207.588 where: short stacking energy: -91.323 Base-Backbone interact. energy: -0.085 local terms energy: -85.345880 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -16.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -251.608285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.608285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.608285 (E_RNA) where: Base-Base interactions energy: -183.833 where: short stacking energy: -69.398 Base-Backbone interact. energy: -0.339 local terms energy: -67.436674 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -14.484 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: 1 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -215.277428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.277428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.277428 (E_RNA) where: Base-Base interactions energy: -139.866 where: short stacking energy: -59.031 Base-Backbone interact. energy: -0.105 local terms energy: -75.306602 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -247.652422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.652422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.652422 (E_RNA) where: Base-Base interactions energy: -168.772 where: short stacking energy: -66.251 Base-Backbone interact. energy: -1.143 local terms energy: -77.737444 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -9.751 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: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -195.784671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.784671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.784671 (E_RNA) where: Base-Base interactions energy: -128.887 where: short stacking energy: -44.940 Base-Backbone interact. energy: -0.782 local terms energy: -66.115018 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -129.442498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.442498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.442498 (E_RNA) where: Base-Base interactions energy: -78.573 where: short stacking energy: -34.076 Base-Backbone interact. energy: 0.552 local terms energy: -51.421554 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: 3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -72.893764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.893764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.893764 (E_RNA) where: Base-Base interactions energy: -17.645 where: short stacking energy: -10.726 Base-Backbone interact. energy: -0.247 local terms energy: -55.002220 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -303.314775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.314775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.314775 (E_RNA) where: Base-Base interactions energy: -202.535 where: short stacking energy: -86.863 Base-Backbone interact. energy: -0.388 local terms energy: -100.541096 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -284.827126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.827126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.827126 (E_RNA) where: Base-Base interactions energy: -200.918 where: short stacking energy: -79.040 Base-Backbone interact. energy: 0.630 local terms energy: -84.539743 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -10.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -268.117535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.117535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.117535 (E_RNA) where: Base-Base interactions energy: -183.158 where: short stacking energy: -71.902 Base-Backbone interact. energy: -0.771 local terms energy: -84.188448 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -211.673949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.673949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.673949 (E_RNA) where: Base-Base interactions energy: -142.175 where: short stacking energy: -65.920 Base-Backbone interact. energy: -1.190 local terms energy: -68.309056 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -2.313 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -237.640506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.640506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.640506 (E_RNA) where: Base-Base interactions energy: -165.645 where: short stacking energy: -73.673 Base-Backbone interact. energy: 0.861 local terms energy: -72.856416 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -13.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -178.949739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.949739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.949739 (E_RNA) where: Base-Base interactions energy: -108.657 where: short stacking energy: -41.664 Base-Backbone interact. energy: -0.612 local terms energy: -69.680563 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -2.149 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: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -110.427397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.427397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.427397 (E_RNA) where: Base-Base interactions energy: -63.602 where: short stacking energy: -38.397 Base-Backbone interact. energy: -0.096 local terms energy: -47.047190 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: 1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -128.760423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.760423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.760423 (E_RNA) where: Base-Base interactions energy: -76.418 where: short stacking energy: -26.617 Base-Backbone interact. energy: -0.421 local terms energy: -54.377655 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: 2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -296.472089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.472089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.472089 (E_RNA) where: Base-Base interactions energy: -200.217 where: short stacking energy: -84.290 Base-Backbone interact. energy: 0.915 local terms energy: -97.651427 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -285.773164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.773164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.773164 (E_RNA) where: Base-Base interactions energy: -189.425 where: short stacking energy: -73.092 Base-Backbone interact. energy: -0.018 local terms energy: -96.330423 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -15.720 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: 8 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -260.101312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.101312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.101312 (E_RNA) where: Base-Base interactions energy: -190.049 where: short stacking energy: -64.242 Base-Backbone interact. energy: -1.395 local terms energy: -68.730000 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -13.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -258.092087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.092087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.092087 (E_RNA) where: Base-Base interactions energy: -173.468 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.832 local terms energy: -83.792931 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -13.941 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: 103 Temperature: 1.157143 Total energy: -188.571037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.571037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.571037 (E_RNA) where: Base-Base interactions energy: -128.869 where: short stacking energy: -62.338 Base-Backbone interact. energy: -0.288 local terms energy: -59.414227 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -180.907647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.907647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.907647 (E_RNA) where: Base-Base interactions energy: -108.935 where: short stacking energy: -45.515 Base-Backbone interact. energy: -1.149 local terms energy: -70.911834 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -127.584343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.584343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.584343 (E_RNA) where: Base-Base interactions energy: -66.355 where: short stacking energy: -40.619 Base-Backbone interact. energy: -0.108 local terms energy: -61.208649 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -5.176 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: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -128.369792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.369792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.369792 (E_RNA) where: Base-Base interactions energy: -70.148 where: short stacking energy: -37.017 Base-Backbone interact. energy: -0.818 local terms energy: -57.742497 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -313.054325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.054325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.054325 (E_RNA) where: Base-Base interactions energy: -213.282 where: short stacking energy: -96.140 Base-Backbone interact. energy: -0.037 local terms energy: -101.202395 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -13.854 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: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -288.537862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.537862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.537862 (E_RNA) where: Base-Base interactions energy: -200.171 where: short stacking energy: -84.642 Base-Backbone interact. energy: -0.230 local terms energy: -88.137142 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -15.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -279.563574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.563574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.563574 (E_RNA) where: Base-Base interactions energy: -189.988 where: short stacking energy: -77.970 Base-Backbone interact. energy: -0.985 local terms energy: -88.590978 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -16.148 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: 8 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -252.727707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.727707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.727707 (E_RNA) where: Base-Base interactions energy: -167.570 where: short stacking energy: -69.123 Base-Backbone interact. energy: -0.753 local terms energy: -84.443730 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -198.616433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.616433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.616433 (E_RNA) where: Base-Base interactions energy: -118.474 where: short stacking energy: -48.279 Base-Backbone interact. energy: -0.196 local terms energy: -79.945882 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -184.579672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.579672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.579672 (E_RNA) where: Base-Base interactions energy: -109.011 where: short stacking energy: -54.183 Base-Backbone interact. energy: -0.830 local terms energy: -74.738953 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -119.843823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.843823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.843823 (E_RNA) where: Base-Base interactions energy: -62.702 where: short stacking energy: -32.483 Base-Backbone interact. energy: -0.684 local terms energy: -56.520796 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -3.061 tors. eta vs tors. theta energy: 1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -116.205611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.205611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.205611 (E_RNA) where: Base-Base interactions energy: -73.045 where: short stacking energy: -41.886 Base-Backbone interact. energy: -0.581 local terms energy: -42.579354 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -10.994 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -3.710 tors. eta vs tors. theta energy: -3.309 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -311.885251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.885251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.885251 (E_RNA) where: Base-Base interactions energy: -217.633 where: short stacking energy: -100.143 Base-Backbone interact. energy: -0.094 local terms energy: -94.264063 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -289.505885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.505885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.505885 (E_RNA) where: Base-Base interactions energy: -199.807 where: short stacking energy: -83.799 Base-Backbone interact. energy: -0.068 local terms energy: -89.631142 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -258.898030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.898030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.898030 (E_RNA) where: Base-Base interactions energy: -176.987 where: short stacking energy: -69.407 Base-Backbone interact. energy: -1.301 local terms energy: -80.609837 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -255.703645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.703645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.703645 (E_RNA) where: Base-Base interactions energy: -177.910 where: short stacking energy: -73.687 Base-Backbone interact. energy: -0.543 local terms energy: -77.250738 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -204.242557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.242557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.242557 (E_RNA) where: Base-Base interactions energy: -128.277 where: short stacking energy: -53.709 Base-Backbone interact. energy: -0.402 local terms energy: -75.563764 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -4.467 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: 4 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -173.062377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.062377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.062377 (E_RNA) where: Base-Base interactions energy: -104.348 where: short stacking energy: -39.666 Base-Backbone interact. energy: -0.119 local terms energy: -68.647834 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -129.369377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.369377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.369377 (E_RNA) where: Base-Base interactions energy: -69.336 where: short stacking energy: -36.095 Base-Backbone interact. energy: -0.265 local terms energy: -60.184002 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -114.270161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.270161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.270161 (E_RNA) where: Base-Base interactions energy: -59.303 where: short stacking energy: -32.648 Base-Backbone interact. energy: 0.164 local terms energy: -55.131748 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -329.460115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.460115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.460115 (E_RNA) where: Base-Base interactions energy: -230.732 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.409 local terms energy: -98.319092 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -270.389904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.389904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.389904 (E_RNA) where: Base-Base interactions energy: -187.159 where: short stacking energy: -66.382 Base-Backbone interact. energy: -0.089 local terms energy: -83.141470 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -260.016733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.016733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.016733 (E_RNA) where: Base-Base interactions energy: -183.130 where: short stacking energy: -68.990 Base-Backbone interact. energy: -0.361 local terms energy: -76.526337 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -239.210536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.210536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.210536 (E_RNA) where: Base-Base interactions energy: -155.176 where: short stacking energy: -63.559 Base-Backbone interact. energy: -1.202 local terms energy: -83.046713 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -180.847723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.847723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.847723 (E_RNA) where: Base-Base interactions energy: -112.130 where: short stacking energy: -42.811 Base-Backbone interact. energy: 2.366 local terms energy: -71.083396 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -149.004918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.004918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.004918 (E_RNA) where: Base-Base interactions energy: -84.634 where: short stacking energy: -38.705 Base-Backbone interact. energy: -0.382 local terms energy: -63.989193 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -157.871425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.871425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.871425 (E_RNA) where: Base-Base interactions energy: -99.748 where: short stacking energy: -38.147 Base-Backbone interact. energy: 0.591 local terms energy: -58.715100 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -4.682 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -4.866 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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -132.539201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.539201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.539201 (E_RNA) where: Base-Base interactions energy: -77.127 where: short stacking energy: -32.029 Base-Backbone interact. energy: -0.676 local terms energy: -54.736401 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: 2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -308.254550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.254550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.254550 (E_RNA) where: Base-Base interactions energy: -217.347 where: short stacking energy: -93.522 Base-Backbone interact. energy: -0.347 local terms energy: -90.560652 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -255.337983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.337983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.337983 (E_RNA) where: Base-Base interactions energy: -178.857 where: short stacking energy: -71.348 Base-Backbone interact. energy: 0.204 local terms energy: -76.685145 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -9.785 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: 107 Temperature: 1.028571 Total energy: -280.503618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.503618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.503618 (E_RNA) where: Base-Base interactions energy: -196.088 where: short stacking energy: -76.499 Base-Backbone interact. energy: 0.065 local terms energy: -84.480177 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -251.575300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.575300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.575300 (E_RNA) where: Base-Base interactions energy: -167.200 where: short stacking energy: -67.175 Base-Backbone interact. energy: -0.238 local terms energy: -85.277036 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -205.949694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.949694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.949694 (E_RNA) where: Base-Base interactions energy: -138.438 where: short stacking energy: -66.439 Base-Backbone interact. energy: -0.048 local terms energy: -67.464124 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -14.438 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -165.464352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.464352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.464352 (E_RNA) where: Base-Base interactions energy: -106.178 where: short stacking energy: -50.153 Base-Backbone interact. energy: 0.716 local terms energy: -60.113323 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -136.201000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.201000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.201000 (E_RNA) where: Base-Base interactions energy: -81.998 where: short stacking energy: -31.760 Base-Backbone interact. energy: -0.527 local terms energy: -53.676250 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -10.002 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: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -86.435491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.435491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.435491 (E_RNA) where: Base-Base interactions energy: -39.145 where: short stacking energy: -28.201 Base-Backbone interact. energy: 0.143 local terms energy: -47.433162 where: bonds (distance) C4'-P energy: -9.687 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: 9.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -312.713451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.713451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.713451 (E_RNA) where: Base-Base interactions energy: -215.701 where: short stacking energy: -98.557 Base-Backbone interact. energy: 0.384 local terms energy: -97.396535 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -20.380 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: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -274.364178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.364178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.364178 (E_RNA) where: Base-Base interactions energy: -184.473 where: short stacking energy: -68.480 Base-Backbone interact. energy: -1.396 local terms energy: -89.431826 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -278.597739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.597739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.597739 (E_RNA) where: Base-Base interactions energy: -202.266 where: short stacking energy: -78.598 Base-Backbone interact. energy: -0.429 local terms energy: -75.903107 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -249.496773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.496773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.496773 (E_RNA) where: Base-Base interactions energy: -178.980 where: short stacking energy: -65.521 Base-Backbone interact. energy: 1.034 local terms energy: -71.581822 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -9.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -190.996337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.996337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.996337 (E_RNA) where: Base-Base interactions energy: -112.683 where: short stacking energy: -61.227 Base-Backbone interact. energy: -0.102 local terms energy: -78.211628 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -189.281741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.281741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.281741 (E_RNA) where: Base-Base interactions energy: -124.750 where: short stacking energy: -59.859 Base-Backbone interact. energy: -1.781 local terms energy: -62.750711 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -130.223312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.223312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.223312 (E_RNA) where: Base-Base interactions energy: -71.049 where: short stacking energy: -34.231 Base-Backbone interact. energy: -0.308 local terms energy: -58.867009 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: 5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -76.158657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.158657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.158657 (E_RNA) where: Base-Base interactions energy: -26.455 where: short stacking energy: -16.309 Base-Backbone interact. energy: 1.149 local terms energy: -51.355829 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -9.715 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: 5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -314.314330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.314330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.314330 (E_RNA) where: Base-Base interactions energy: -216.760 where: short stacking energy: -89.462 Base-Backbone interact. energy: -0.226 local terms energy: -97.328725 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -281.258918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.258918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.258918 (E_RNA) where: Base-Base interactions energy: -199.950 where: short stacking energy: -78.122 Base-Backbone interact. energy: -0.053 local terms energy: -81.255236 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -266.172937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.172937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.172937 (E_RNA) where: Base-Base interactions energy: -187.931 where: short stacking energy: -75.219 Base-Backbone interact. energy: -0.673 local terms energy: -77.568875 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -245.016328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.016328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.016328 (E_RNA) where: Base-Base interactions energy: -164.513 where: short stacking energy: -65.865 Base-Backbone interact. energy: -0.709 local terms energy: -82.142098 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -182.119341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.119341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.119341 (E_RNA) where: Base-Base interactions energy: -118.781 where: short stacking energy: -59.237 Base-Backbone interact. energy: 0.882 local terms energy: -65.917123 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -170.013049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.013049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.013049 (E_RNA) where: Base-Base interactions energy: -108.964 where: short stacking energy: -52.340 Base-Backbone interact. energy: 1.739 local terms energy: -62.788661 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -172.194476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.194476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.194476 (E_RNA) where: Base-Base interactions energy: -106.914 where: short stacking energy: -49.098 Base-Backbone interact. energy: 0.724 local terms energy: -66.004424 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -85.334948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.334948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.334948 (E_RNA) where: Base-Base interactions energy: -24.303 where: short stacking energy: -20.408 Base-Backbone interact. energy: -1.583 local terms energy: -59.524197 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -8.341 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: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -313.075967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.075967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.075967 (E_RNA) where: Base-Base interactions energy: -217.306 where: short stacking energy: -90.602 Base-Backbone interact. energy: -0.112 local terms energy: -97.016834 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -277.617625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.617625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.617625 (E_RNA) where: Base-Base interactions energy: -191.520 where: short stacking energy: -71.270 Base-Backbone interact. energy: 1.256 local terms energy: -87.353969 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -266.771480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.771480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.771480 (E_RNA) where: Base-Base interactions energy: -191.714 where: short stacking energy: -68.196 Base-Backbone interact. energy: -0.456 local terms energy: -74.601870 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -13.171 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: 5 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -248.075504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.075504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.075504 (E_RNA) where: Base-Base interactions energy: -169.479 where: short stacking energy: -69.200 Base-Backbone interact. energy: -0.104 local terms energy: -79.293042 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -171.161070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.161070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.161070 (E_RNA) where: Base-Base interactions energy: -103.496 where: short stacking energy: -46.088 Base-Backbone interact. energy: -0.029 local terms energy: -67.636922 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -156.735919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.735919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.735919 (E_RNA) where: Base-Base interactions energy: -93.791 where: short stacking energy: -41.397 Base-Backbone interact. energy: -0.322 local terms energy: -62.795312 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -2.906 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -166.622829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.622829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.622829 (E_RNA) where: Base-Base interactions energy: -117.723 where: short stacking energy: -45.276 Base-Backbone interact. energy: -2.192 local terms energy: -46.707048 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -105.828237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.828237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.828237 (E_RNA) where: Base-Base interactions energy: -39.621 where: short stacking energy: -33.497 Base-Backbone interact. energy: -0.405 local terms energy: -66.893370 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -317.954042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.954042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.954042 (E_RNA) where: Base-Base interactions energy: -213.388 where: short stacking energy: -97.979 Base-Backbone interact. energy: 1.415 local terms energy: -105.980941 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -274.145152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.145152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.145152 (E_RNA) where: Base-Base interactions energy: -203.728 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.867 local terms energy: -69.550290 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -9.937 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: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -273.789697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.789697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.789697 (E_RNA) where: Base-Base interactions energy: -194.694 where: short stacking energy: -76.539 Base-Backbone interact. energy: -0.060 local terms energy: -79.035684 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -249.276069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.276069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.276069 (E_RNA) where: Base-Base interactions energy: -174.172 where: short stacking energy: -67.274 Base-Backbone interact. energy: 0.887 local terms energy: -75.990431 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -8.440 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: 4 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -207.311119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.311119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.311119 (E_RNA) where: Base-Base interactions energy: -145.288 where: short stacking energy: -64.163 Base-Backbone interact. energy: -0.353 local terms energy: -61.670561 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -210.464727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.464727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.464727 (E_RNA) where: Base-Base interactions energy: -137.383 where: short stacking energy: -67.018 Base-Backbone interact. energy: -0.444 local terms energy: -72.637877 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -7.665 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: 2 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -170.390042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.390042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.390042 (E_RNA) where: Base-Base interactions energy: -100.627 where: short stacking energy: -48.022 Base-Backbone interact. energy: -0.433 local terms energy: -69.330265 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -8.245 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: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -96.854757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.854757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.854757 (E_RNA) where: Base-Base interactions energy: -38.915 where: short stacking energy: -38.650 Base-Backbone interact. energy: -0.117 local terms energy: -57.822416 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -10.294 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -3.274 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -315.280432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.280432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.280432 (E_RNA) where: Base-Base interactions energy: -217.668 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.008 local terms energy: -97.604009 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -20.881 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: 8 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -279.869534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.869534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.869534 (E_RNA) where: Base-Base interactions energy: -205.023 where: short stacking energy: -70.132 Base-Backbone interact. energy: -0.508 local terms energy: -75.284326 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -251.561876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.561876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.561876 (E_RNA) where: Base-Base interactions energy: -165.750 where: short stacking energy: -66.523 Base-Backbone interact. energy: -0.345 local terms energy: -85.467013 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -11.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -263.628565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.628565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.628565 (E_RNA) where: Base-Base interactions energy: -193.839 where: short stacking energy: -73.812 Base-Backbone interact. energy: -0.877 local terms energy: -69.562084 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -205.447147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.447147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.447147 (E_RNA) where: Base-Base interactions energy: -137.961 where: short stacking energy: -59.613 Base-Backbone interact. energy: -0.901 local terms energy: -66.586117 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -8.232 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: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -166.831489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.831489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.831489 (E_RNA) where: Base-Base interactions energy: -94.714 where: short stacking energy: -46.038 Base-Backbone interact. energy: -0.269 local terms energy: -71.848956 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -143.221510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.221510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.221510 (E_RNA) where: Base-Base interactions energy: -78.557 where: short stacking energy: -35.082 Base-Backbone interact. energy: -0.805 local terms energy: -64.015337 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -87.251468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.251468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.251468 (E_RNA) where: Base-Base interactions energy: -31.958 where: short stacking energy: -31.703 Base-Backbone interact. energy: 0.138 local terms energy: -56.144767 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -6.371 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -313.663314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.663314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.663314 (E_RNA) where: Base-Base interactions energy: -221.573 where: short stacking energy: -95.961 Base-Backbone interact. energy: 1.369 local terms energy: -93.460094 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -255.471714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.471714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.471714 (E_RNA) where: Base-Base interactions energy: -178.698 where: short stacking energy: -66.785 Base-Backbone interact. energy: -0.398 local terms energy: -77.130872 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -273.027729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.027729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.027729 (E_RNA) where: Base-Base interactions energy: -201.866 where: short stacking energy: -71.239 Base-Backbone interact. energy: -0.549 local terms energy: -70.929720 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -259.952439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.952439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.952439 (E_RNA) where: Base-Base interactions energy: -181.624 where: short stacking energy: -64.788 Base-Backbone interact. energy: 0.079 local terms energy: -78.407602 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -9.951 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: 4 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -213.531740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.531740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.531740 (E_RNA) where: Base-Base interactions energy: -151.377 where: short stacking energy: -60.150 Base-Backbone interact. energy: -0.415 local terms energy: -61.739668 where: bonds (distance) C4'-P energy: -8.185 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -12.568 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: 1 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -159.726016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.726016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.726016 (E_RNA) where: Base-Base interactions energy: -89.640 where: short stacking energy: -52.137 Base-Backbone interact. energy: 0.088 local terms energy: -70.173915 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -8.841 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: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -113.492842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.492842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.492842 (E_RNA) where: Base-Base interactions energy: -59.056 where: short stacking energy: -31.082 Base-Backbone interact. energy: -0.396 local terms energy: -54.978872 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: 3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -94.195857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.195857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.195857 (E_RNA) where: Base-Base interactions energy: -49.578 where: short stacking energy: -30.494 Base-Backbone interact. energy: 0.877 local terms energy: -45.495014 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -2.873 tors. eta vs tors. theta energy: 4.947 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -321.453285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.453285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.453285 (E_RNA) where: Base-Base interactions energy: -227.463 where: short stacking energy: -102.435 Base-Backbone interact. energy: -0.068 local terms energy: -93.922256 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -14.364 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -256.280597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.280597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.280597 (E_RNA) where: Base-Base interactions energy: -175.765 where: short stacking energy: -67.960 Base-Backbone interact. energy: 1.558 local terms energy: -83.135011 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -12.201 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: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -260.619912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.619912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.619912 (E_RNA) where: Base-Base interactions energy: -186.767 where: short stacking energy: -62.008 Base-Backbone interact. energy: -0.928 local terms energy: -73.122645 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -8.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -258.989840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.989840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.989840 (E_RNA) where: Base-Base interactions energy: -182.637 where: short stacking energy: -68.996 Base-Backbone interact. energy: -1.598 local terms energy: -75.258175 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -220.884389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.884389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.884389 (E_RNA) where: Base-Base interactions energy: -147.187 where: short stacking energy: -62.214 Base-Backbone interact. energy: -0.153 local terms energy: -73.544660 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -116.757286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.757286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.757286 (E_RNA) where: Base-Base interactions energy: -64.993 where: short stacking energy: -38.837 Base-Backbone interact. energy: -0.329 local terms energy: -51.435484 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -6.499 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: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -102.724522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.724522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.724522 (E_RNA) where: Base-Base interactions energy: -49.744 where: short stacking energy: -35.130 Base-Backbone interact. energy: -0.168 local terms energy: -57.534966 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -3.224 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -133.761059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.761059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.761059 (E_RNA) where: Base-Base interactions energy: -70.034 where: short stacking energy: -42.839 Base-Backbone interact. energy: 0.083 local terms energy: -64.057625 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -328.675154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.675154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.675154 (E_RNA) where: Base-Base interactions energy: -235.159 where: short stacking energy: -103.614 Base-Backbone interact. energy: 0.696 local terms energy: -94.212317 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -264.749894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.749894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.749894 (E_RNA) where: Base-Base interactions energy: -191.783 where: short stacking energy: -67.592 Base-Backbone interact. energy: -0.857 local terms energy: -72.164476 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -243.416177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.416177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.416177 (E_RNA) where: Base-Base interactions energy: -165.307 where: short stacking energy: -72.103 Base-Backbone interact. energy: -0.679 local terms energy: -77.430919 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -234.360036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.360036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.360036 (E_RNA) where: Base-Base interactions energy: -165.211 where: short stacking energy: -62.968 Base-Backbone interact. energy: -0.738 local terms energy: -69.272881 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -256.012232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.012232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.012232 (E_RNA) where: Base-Base interactions energy: -175.459 where: short stacking energy: -63.776 Base-Backbone interact. energy: 0.422 local terms energy: -81.500021 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -127.044025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.044025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.044025 (E_RNA) where: Base-Base interactions energy: -65.296 where: short stacking energy: -32.912 Base-Backbone interact. energy: -0.614 local terms energy: -62.564677 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: 2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -112.548915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.548915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.548915 (E_RNA) where: Base-Base interactions energy: -57.308 where: short stacking energy: -26.584 Base-Backbone interact. energy: -0.301 local terms energy: -54.939670 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -2.077 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: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -128.576763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.576763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.576763 (E_RNA) where: Base-Base interactions energy: -68.353 where: short stacking energy: -38.876 Base-Backbone interact. energy: -0.172 local terms energy: -60.470934 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -321.380923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.380923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.380923 (E_RNA) where: Base-Base interactions energy: -221.356 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.026 local terms energy: -99.998431 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -22.118 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: 8 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -274.750078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.750078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.750078 (E_RNA) where: Base-Base interactions energy: -193.599 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.497 local terms energy: -80.956384 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -261.100354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.100354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.100354 (E_RNA) where: Base-Base interactions energy: -174.989 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.078 local terms energy: -86.033431 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -10.897 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: 6 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -238.245093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.245093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.245093 (E_RNA) where: Base-Base interactions energy: -174.666 where: short stacking energy: -69.334 Base-Backbone interact. energy: 2.841 local terms energy: -66.419956 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -12.353 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: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -256.044507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.044507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.044507 (E_RNA) where: Base-Base interactions energy: -172.390 where: short stacking energy: -71.840 Base-Backbone interact. energy: -0.381 local terms energy: -83.273880 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -8.227 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: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -118.646283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.646283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.646283 (E_RNA) where: Base-Base interactions energy: -56.575 where: short stacking energy: -33.328 Base-Backbone interact. energy: -0.212 local terms energy: -61.859744 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -139.369077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.369077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.369077 (E_RNA) where: Base-Base interactions energy: -66.610 where: short stacking energy: -45.435 Base-Backbone interact. energy: 0.547 local terms energy: -73.828437 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -90.453144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.453144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.453144 (E_RNA) where: Base-Base interactions energy: -47.711 where: short stacking energy: -25.331 Base-Backbone interact. energy: -0.089 local terms energy: -43.096935 where: bonds (distance) C4'-P energy: -6.464 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: 4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -319.123192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.123192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.123192 (E_RNA) where: Base-Base interactions energy: -227.865 where: short stacking energy: -95.694 Base-Backbone interact. energy: 0.702 local terms energy: -91.960125 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -267.891750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.891750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.891750 (E_RNA) where: Base-Base interactions energy: -188.785 where: short stacking energy: -67.515 Base-Backbone interact. energy: -0.677 local terms energy: -78.430263 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -7.213 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: 5 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -242.819563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.819563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.819563 (E_RNA) where: Base-Base interactions energy: -168.327 where: short stacking energy: -69.949 Base-Backbone interact. energy: -0.146 local terms energy: -74.346579 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -12.465 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: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -253.312335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.312335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.312335 (E_RNA) where: Base-Base interactions energy: -177.944 where: short stacking energy: -72.722 Base-Backbone interact. energy: 0.887 local terms energy: -76.465329 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -250.563525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.563525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.563525 (E_RNA) where: Base-Base interactions energy: -169.550 where: short stacking energy: -70.503 Base-Backbone interact. energy: -0.784 local terms energy: -80.230027 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -142.488464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.488464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.488464 (E_RNA) where: Base-Base interactions energy: -76.623 where: short stacking energy: -47.996 Base-Backbone interact. energy: -0.184 local terms energy: -65.681438 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -118.718605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.718605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.718605 (E_RNA) where: Base-Base interactions energy: -61.969 where: short stacking energy: -38.603 Base-Backbone interact. energy: -1.319 local terms energy: -56.121322 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -87.406440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.406440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.406440 (E_RNA) where: Base-Base interactions energy: -33.260 where: short stacking energy: -23.844 Base-Backbone interact. energy: -0.036 local terms energy: -58.326852 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: 2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -323.896103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.896103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.896103 (E_RNA) where: Base-Base interactions energy: -226.408 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.041 local terms energy: -97.447266 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -23.295 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: 8 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -279.109797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.109797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.109797 (E_RNA) where: Base-Base interactions energy: -201.955 where: short stacking energy: -71.090 Base-Backbone interact. energy: -0.245 local terms energy: -76.909509 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -8.852 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: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -263.524093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.524093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.524093 (E_RNA) where: Base-Base interactions energy: -187.706 where: short stacking energy: -70.977 Base-Backbone interact. energy: -0.381 local terms energy: -75.436731 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -4.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -247.415111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.415111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.415111 (E_RNA) where: Base-Base interactions energy: -179.651 where: short stacking energy: -68.408 Base-Backbone interact. energy: -0.933 local terms energy: -66.831322 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -17.814 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: 4 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -261.486490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.486490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.486490 (E_RNA) where: Base-Base interactions energy: -186.154 where: short stacking energy: -71.889 Base-Backbone interact. energy: 0.308 local terms energy: -75.985110 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -134.622525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.622525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.622525 (E_RNA) where: Base-Base interactions energy: -67.237 where: short stacking energy: -38.649 Base-Backbone interact. energy: -0.899 local terms energy: -66.486638 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -128.452269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.452269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.452269 (E_RNA) where: Base-Base interactions energy: -72.826 where: short stacking energy: -30.676 Base-Backbone interact. energy: -0.676 local terms energy: -54.950119 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: 1.835 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: 118 Temperature: 1.350000 Total energy: -91.949150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.949150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.949150 (E_RNA) where: Base-Base interactions energy: -37.263 where: short stacking energy: -35.349 Base-Backbone interact. energy: 0.455 local terms energy: -55.387076 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -330.091262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.091262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.091262 (E_RNA) where: Base-Base interactions energy: -229.944 where: short stacking energy: -99.877 Base-Backbone interact. energy: 0.773 local terms energy: -100.920297 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -263.572023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.572023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.572023 (E_RNA) where: Base-Base interactions energy: -186.065 where: short stacking energy: -70.095 Base-Backbone interact. energy: -0.913 local terms energy: -77.199258 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -252.954613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.954613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.954613 (E_RNA) where: Base-Base interactions energy: -177.154 where: short stacking energy: -67.165 Base-Backbone interact. energy: -0.680 local terms energy: -75.120295 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -12.154 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: 4 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -258.518546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.518546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.518546 (E_RNA) where: Base-Base interactions energy: -177.438 where: short stacking energy: -72.547 Base-Backbone interact. energy: -0.119 local terms energy: -80.961792 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -248.870022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.870022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.870022 (E_RNA) where: Base-Base interactions energy: -171.203 where: short stacking energy: -64.657 Base-Backbone interact. energy: -0.560 local terms energy: -77.107788 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -10.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -132.756579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.756579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.756579 (E_RNA) where: Base-Base interactions energy: -72.534 where: short stacking energy: -49.425 Base-Backbone interact. energy: -0.992 local terms energy: -62.466204 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -124.795312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.795312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.795312 (E_RNA) where: Base-Base interactions energy: -68.480 where: short stacking energy: -31.200 Base-Backbone interact. energy: -0.287 local terms energy: -56.028664 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: 6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -93.218060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.218060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.218060 (E_RNA) where: Base-Base interactions energy: -35.646 where: short stacking energy: -27.779 Base-Backbone interact. energy: -0.816 local terms energy: -56.755931 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -10.016 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -337.453225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.453225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.453225 (E_RNA) where: Base-Base interactions energy: -240.458 where: short stacking energy: -104.739 Base-Backbone interact. energy: -0.281 local terms energy: -96.714002 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -25.179 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: 6 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -269.761649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.761649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.761649 (E_RNA) where: Base-Base interactions energy: -191.968 where: short stacking energy: -73.347 Base-Backbone interact. energy: -0.747 local terms energy: -77.276202 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -262.405299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.405299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.405299 (E_RNA) where: Base-Base interactions energy: -181.877 where: short stacking energy: -74.476 Base-Backbone interact. energy: 0.161 local terms energy: -80.689748 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -244.998130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.998130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.998130 (E_RNA) where: Base-Base interactions energy: -171.487 where: short stacking energy: -74.048 Base-Backbone interact. energy: -0.017 local terms energy: -73.494505 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -12.399 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: 5 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -256.503218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.503218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.503218 (E_RNA) where: Base-Base interactions energy: -179.623 where: short stacking energy: -66.150 Base-Backbone interact. energy: -0.612 local terms energy: -76.267956 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -135.113654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.113654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.113654 (E_RNA) where: Base-Base interactions energy: -67.574 where: short stacking energy: -45.367 Base-Backbone interact. energy: -0.688 local terms energy: -66.851941 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -134.476626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.476626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.476626 (E_RNA) where: Base-Base interactions energy: -72.071 where: short stacking energy: -45.441 Base-Backbone interact. energy: -0.255 local terms energy: -63.426402 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -101.815571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.815571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.815571 (E_RNA) where: Base-Base interactions energy: -45.362 where: short stacking energy: -35.189 Base-Backbone interact. energy: -0.472 local terms energy: -55.981779 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -325.188806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.188806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.188806 (E_RNA) where: Base-Base interactions energy: -231.538 where: short stacking energy: -97.103 Base-Backbone interact. energy: -0.001 local terms energy: -93.650344 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -280.003395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.003395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.003395 (E_RNA) where: Base-Base interactions energy: -192.985 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.961 local terms energy: -86.802596 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -269.622795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.622795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.622795 (E_RNA) where: Base-Base interactions energy: -194.191 where: short stacking energy: -68.499 Base-Backbone interact. energy: -0.712 local terms energy: -74.720435 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -262.591024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.591024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.591024 (E_RNA) where: Base-Base interactions energy: -186.007 where: short stacking energy: -70.090 Base-Backbone interact. energy: 0.977 local terms energy: -77.561499 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -240.281560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.281560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.281560 (E_RNA) where: Base-Base interactions energy: -171.359 where: short stacking energy: -68.468 Base-Backbone interact. energy: -0.127 local terms energy: -70.368426 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -15.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -124.373683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373683 (E_RNA) where: Base-Base interactions energy: -69.670 where: short stacking energy: -43.159 Base-Backbone interact. energy: -0.307 local terms energy: -55.544208 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -125.178366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.178366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.178366 (E_RNA) where: Base-Base interactions energy: -72.216 where: short stacking energy: -42.412 Base-Backbone interact. energy: -0.233 local terms energy: -53.055995 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -108.588424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.588424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.588424 (E_RNA) where: Base-Base interactions energy: -46.923 where: short stacking energy: -28.147 Base-Backbone interact. energy: -0.916 local terms energy: -60.749398 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: 1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -313.443064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.443064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.443064 (E_RNA) where: Base-Base interactions energy: -224.334 where: short stacking energy: -90.138 Base-Backbone interact. energy: -0.004 local terms energy: -89.105724 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -276.998230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.998230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.998230 (E_RNA) where: Base-Base interactions energy: -192.866 where: short stacking energy: -73.421 Base-Backbone interact. energy: -0.190 local terms energy: -84.794994 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -267.272630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.272630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.272630 (E_RNA) where: Base-Base interactions energy: -193.226 where: short stacking energy: -70.654 Base-Backbone interact. energy: -0.557 local terms energy: -73.488857 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -232.646085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.646085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.646085 (E_RNA) where: Base-Base interactions energy: -159.792 where: short stacking energy: -60.291 Base-Backbone interact. energy: -0.800 local terms energy: -73.333715 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -10.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -252.280709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.280709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.280709 (E_RNA) where: Base-Base interactions energy: -174.736 where: short stacking energy: -71.208 Base-Backbone interact. energy: -0.304 local terms energy: -77.240296 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -17.423 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: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -141.648214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.648214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.648214 (E_RNA) where: Base-Base interactions energy: -73.755 where: short stacking energy: -47.908 Base-Backbone interact. energy: -0.302 local terms energy: -69.168803 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -120.051705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.051705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.051705 (E_RNA) where: Base-Base interactions energy: -62.033 where: short stacking energy: -43.396 Base-Backbone interact. energy: -1.245 local terms energy: -58.620900 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -10.709 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: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -128.712412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.712412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.712412 (E_RNA) where: Base-Base interactions energy: -64.942 where: short stacking energy: -40.454 Base-Backbone interact. energy: -0.173 local terms energy: -63.597443 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -314.873486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.873486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.873486 (E_RNA) where: Base-Base interactions energy: -219.531 where: short stacking energy: -92.347 Base-Backbone interact. energy: -0.034 local terms energy: -95.308416 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -19.203 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: 8 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -275.378500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.378500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.378500 (E_RNA) where: Base-Base interactions energy: -199.660 where: short stacking energy: -81.725 Base-Backbone interact. energy: -0.853 local terms energy: -75.325057 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -13.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -266.643810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.643810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.643810 (E_RNA) where: Base-Base interactions energy: -184.666 where: short stacking energy: -70.915 Base-Backbone interact. energy: -0.736 local terms energy: -81.241231 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -7.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -251.668171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.668171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.668171 (E_RNA) where: Base-Base interactions energy: -176.186 where: short stacking energy: -64.362 Base-Backbone interact. energy: -0.495 local terms energy: -74.986928 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -17.881 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: 5 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -230.827176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.827176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.827176 (E_RNA) where: Base-Base interactions energy: -160.111 where: short stacking energy: -67.301 Base-Backbone interact. energy: -0.337 local terms energy: -70.379770 where: bonds (distance) C4'-P energy: -9.013 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -134.084631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.084631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.084631 (E_RNA) where: Base-Base interactions energy: -84.508 where: short stacking energy: -47.597 Base-Backbone interact. energy: -0.066 local terms energy: -50.523518 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -122.570739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.570739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.570739 (E_RNA) where: Base-Base interactions energy: -61.801 where: short stacking energy: -41.268 Base-Backbone interact. energy: 0.192 local terms energy: -62.333103 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -133.882048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.882048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.882048 (E_RNA) where: Base-Base interactions energy: -69.504 where: short stacking energy: -30.392 Base-Backbone interact. energy: -0.369 local terms energy: -64.954333 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -331.295414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.295414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.295414 (E_RNA) where: Base-Base interactions energy: -231.713 where: short stacking energy: -95.335 Base-Backbone interact. energy: -0.032 local terms energy: -99.550612 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -268.776153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.776153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.776153 (E_RNA) where: Base-Base interactions energy: -195.325 where: short stacking energy: -64.279 Base-Backbone interact. energy: 0.055 local terms energy: -74.357496 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -11.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -286.659845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.659845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.659845 (E_RNA) where: Base-Base interactions energy: -205.491 where: short stacking energy: -87.037 Base-Backbone interact. energy: -0.587 local terms energy: -80.582294 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -252.431890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.431890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.431890 (E_RNA) where: Base-Base interactions energy: -176.127 where: short stacking energy: -60.407 Base-Backbone interact. energy: -0.643 local terms energy: -75.662719 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -236.219272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.219272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.219272 (E_RNA) where: Base-Base interactions energy: -162.758 where: short stacking energy: -55.167 Base-Backbone interact. energy: 0.614 local terms energy: -74.075253 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -132.319366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.319366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.319366 (E_RNA) where: Base-Base interactions energy: -63.185 where: short stacking energy: -38.989 Base-Backbone interact. energy: 0.079 local terms energy: -69.213718 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -134.912015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.912015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.912015 (E_RNA) where: Base-Base interactions energy: -75.309 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.445 local terms energy: -59.157787 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -1.990 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -151.926662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.926662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.926662 (E_RNA) where: Base-Base interactions energy: -90.846 where: short stacking energy: -35.495 Base-Backbone interact. energy: -0.377 local terms energy: -61.329224 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -11.670 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -327.920074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.920074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.920074 (E_RNA) where: Base-Base interactions energy: -226.995 where: short stacking energy: -96.935 Base-Backbone interact. energy: -0.006 local terms energy: -100.919765 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -294.424478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.424478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.424478 (E_RNA) where: Base-Base interactions energy: -208.091 where: short stacking energy: -89.130 Base-Backbone interact. energy: -0.101 local terms energy: -86.232721 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -269.960380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.960380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.960380 (E_RNA) where: Base-Base interactions energy: -195.821 where: short stacking energy: -69.971 Base-Backbone interact. energy: -1.473 local terms energy: -72.665913 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -13.791 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -259.471654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.471654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.471654 (E_RNA) where: Base-Base interactions energy: -179.952 where: short stacking energy: -68.673 Base-Backbone interact. energy: -0.444 local terms energy: -79.075406 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -243.113870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.113870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.113870 (E_RNA) where: Base-Base interactions energy: -168.995 where: short stacking energy: -60.549 Base-Backbone interact. energy: 0.544 local terms energy: -74.662251 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -12.719 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: 1 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -129.416813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.416813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.416813 (E_RNA) where: Base-Base interactions energy: -64.343 where: short stacking energy: -40.542 Base-Backbone interact. energy: -0.194 local terms energy: -64.879534 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -136.196629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.196629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.196629 (E_RNA) where: Base-Base interactions energy: -79.104 where: short stacking energy: -46.588 Base-Backbone interact. energy: -0.137 local terms energy: -56.955822 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -158.386086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.386086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.386086 (E_RNA) where: Base-Base interactions energy: -93.261 where: short stacking energy: -38.994 Base-Backbone interact. energy: 1.960 local terms energy: -67.085764 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -10.536 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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -333.445528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.445528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.445528 (E_RNA) where: Base-Base interactions energy: -236.704 where: short stacking energy: -103.411 Base-Backbone interact. energy: -0.035 local terms energy: -96.706809 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -9.763 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: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -290.181506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.181506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.181506 (E_RNA) where: Base-Base interactions energy: -208.380 where: short stacking energy: -91.712 Base-Backbone interact. energy: -1.360 local terms energy: -80.441184 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -265.974980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.974980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.974980 (E_RNA) where: Base-Base interactions energy: -194.657 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.284 local terms energy: -72.149935 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -268.048273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.048273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.048273 (E_RNA) where: Base-Base interactions energy: -184.140 where: short stacking energy: -69.412 Base-Backbone interact. energy: -0.095 local terms energy: -83.981439 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -249.603574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.603574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.603574 (E_RNA) where: Base-Base interactions energy: -178.215 where: short stacking energy: -64.208 Base-Backbone interact. energy: 0.492 local terms energy: -71.880621 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -140.811879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.811879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.811879 (E_RNA) where: Base-Base interactions energy: -78.420 where: short stacking energy: -43.232 Base-Backbone interact. energy: -0.196 local terms energy: -62.196355 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -155.327646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.327646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.327646 (E_RNA) where: Base-Base interactions energy: -80.670 where: short stacking energy: -46.044 Base-Backbone interact. energy: -0.920 local terms energy: -73.782778 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -139.181387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.181387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.181387 (E_RNA) where: Base-Base interactions energy: -83.458 where: short stacking energy: -50.824 Base-Backbone interact. energy: -0.806 local terms energy: -54.917580 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -2.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -329.400824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.400824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.400824 (E_RNA) where: Base-Base interactions energy: -223.255 where: short stacking energy: -91.391 Base-Backbone interact. energy: -0.086 local terms energy: -106.060235 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -25.497 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: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -296.412712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.412712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.412712 (E_RNA) where: Base-Base interactions energy: -203.029 where: short stacking energy: -90.859 Base-Backbone interact. energy: -0.786 local terms energy: -92.597502 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -22.802 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: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -273.193160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.193160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.193160 (E_RNA) where: Base-Base interactions energy: -195.858 where: short stacking energy: -67.098 Base-Backbone interact. energy: -0.703 local terms energy: -77.926640 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -268.309618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.309618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.309618 (E_RNA) where: Base-Base interactions energy: -190.697 where: short stacking energy: -80.903 Base-Backbone interact. energy: -0.229 local terms energy: -77.383208 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -14.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -260.613431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.613431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.613431 (E_RNA) where: Base-Base interactions energy: -188.454 where: short stacking energy: -68.956 Base-Backbone interact. energy: 0.927 local terms energy: -73.385332 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -156.017330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.017330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.017330 (E_RNA) where: Base-Base interactions energy: -96.450 where: short stacking energy: -43.759 Base-Backbone interact. energy: 0.457 local terms energy: -60.699065 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -131.982693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.982693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.982693 (E_RNA) where: Base-Base interactions energy: -69.373 where: short stacking energy: -33.532 Base-Backbone interact. energy: -0.204 local terms energy: -62.405986 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -2.737 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: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -116.712841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.712841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.712841 (E_RNA) where: Base-Base interactions energy: -54.238 where: short stacking energy: -26.081 Base-Backbone interact. energy: 0.288 local terms energy: -62.791506 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -10.655 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: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -323.701012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.701012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.701012 (E_RNA) where: Base-Base interactions energy: -229.021 where: short stacking energy: -98.507 Base-Backbone interact. energy: -0.003 local terms energy: -94.676742 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -25.427 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: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -290.253503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.253503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.253503 (E_RNA) where: Base-Base interactions energy: -196.870 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.001 local terms energy: -93.382789 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -23.568 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: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -262.519081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.519081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.519081 (E_RNA) where: Base-Base interactions energy: -176.524 where: short stacking energy: -70.007 Base-Backbone interact. energy: -0.176 local terms energy: -85.819494 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -17.310 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: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -258.548755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.548755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.548755 (E_RNA) where: Base-Base interactions energy: -191.822 where: short stacking energy: -69.130 Base-Backbone interact. energy: -0.628 local terms energy: -66.099045 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: 0.753 tors. eta vs tors. theta energy: -14.360 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: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -249.945183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.945183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.945183 (E_RNA) where: Base-Base interactions energy: -180.036 where: short stacking energy: -68.683 Base-Backbone interact. energy: -0.354 local terms energy: -73.369341 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -168.966121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.966121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.966121 (E_RNA) where: Base-Base interactions energy: -102.609 where: short stacking energy: -48.162 Base-Backbone interact. energy: 0.401 local terms energy: -68.090001 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -151.089384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.089384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.089384 (E_RNA) where: Base-Base interactions energy: -89.117 where: short stacking energy: -43.447 Base-Backbone interact. energy: -0.156 local terms energy: -61.816427 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -139.861910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.861910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.861910 (E_RNA) where: Base-Base interactions energy: -76.056 where: short stacking energy: -43.296 Base-Backbone interact. energy: 0.041 local terms energy: -63.846563 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -4.096 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -340.827633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.827633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.827633 (E_RNA) where: Base-Base interactions energy: -240.095 where: short stacking energy: -103.740 Base-Backbone interact. energy: 0.044 local terms energy: -100.776510 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -26.145 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: 5 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -260.560582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.560582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.560582 (E_RNA) where: Base-Base interactions energy: -172.212 where: short stacking energy: -66.210 Base-Backbone interact. energy: -0.852 local terms energy: -87.496965 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -285.081417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.081417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.081417 (E_RNA) where: Base-Base interactions energy: -190.173 where: short stacking energy: -79.068 Base-Backbone interact. energy: -0.395 local terms energy: -94.513260 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -23.440 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: 129 Temperature: 1.092857 Total energy: -262.045960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.045960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.045960 (E_RNA) where: Base-Base interactions energy: -189.163 where: short stacking energy: -64.164 Base-Backbone interact. energy: -0.518 local terms energy: -72.364515 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -258.398013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.398013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.398013 (E_RNA) where: Base-Base interactions energy: -187.641 where: short stacking energy: -73.822 Base-Backbone interact. energy: -1.303 local terms energy: -69.892317 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -7.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -177.535307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.535307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.535307 (E_RNA) where: Base-Base interactions energy: -110.894 where: short stacking energy: -59.161 Base-Backbone interact. energy: -0.346 local terms energy: -66.295354 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -139.179896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.179896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.179896 (E_RNA) where: Base-Base interactions energy: -78.392 where: short stacking energy: -35.574 Base-Backbone interact. energy: -0.475 local terms energy: -60.312708 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -107.803992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.803992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.803992 (E_RNA) where: Base-Base interactions energy: -49.660 where: short stacking energy: -25.771 Base-Backbone interact. energy: 0.094 local terms energy: -58.237745 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -9.725 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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -332.765906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.765906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.765906 (E_RNA) where: Base-Base interactions energy: -237.303 where: short stacking energy: -104.984 Base-Backbone interact. energy: 2.614 local terms energy: -98.076420 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -242.077863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.077863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.077863 (E_RNA) where: Base-Base interactions energy: -164.065 where: short stacking energy: -68.662 Base-Backbone interact. energy: -0.144 local terms energy: -77.868914 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -12.428 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: 4 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -301.530588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.530588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.530588 (E_RNA) where: Base-Base interactions energy: -200.424 where: short stacking energy: -79.907 Base-Backbone interact. energy: 0.200 local terms energy: -101.306539 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -265.080828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.080828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.080828 (E_RNA) where: Base-Base interactions energy: -188.825 where: short stacking energy: -65.033 Base-Backbone interact. energy: 0.668 local terms energy: -76.923865 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -13.183 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -266.669553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.669553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.669553 (E_RNA) where: Base-Base interactions energy: -192.484 where: short stacking energy: -76.562 Base-Backbone interact. energy: -0.008 local terms energy: -77.828498 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -174.057914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.057914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.057914 (E_RNA) where: Base-Base interactions energy: -107.779 where: short stacking energy: -49.323 Base-Backbone interact. energy: 0.031 local terms energy: -66.310217 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -151.873033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.873033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.873033 (E_RNA) where: Base-Base interactions energy: -88.675 where: short stacking energy: -43.758 Base-Backbone interact. energy: -0.198 local terms energy: -63.000044 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -126.980500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.980500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.980500 (E_RNA) where: Base-Base interactions energy: -64.054 where: short stacking energy: -41.494 Base-Backbone interact. energy: -0.037 local terms energy: -62.889395 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -330.722423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.722423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.722423 (E_RNA) where: Base-Base interactions energy: -230.099 where: short stacking energy: -96.991 Base-Backbone interact. energy: 0.721 local terms energy: -101.502590 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -293.426736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.426736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.426736 (E_RNA) where: Base-Base interactions energy: -199.135 where: short stacking energy: -84.236 Base-Backbone interact. energy: -0.394 local terms energy: -93.897887 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -19.833 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: 131 Temperature: 1.028571 Total energy: -253.527160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.527160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.527160 (E_RNA) where: Base-Base interactions energy: -173.629 where: short stacking energy: -70.680 Base-Backbone interact. energy: -0.115 local terms energy: -79.782766 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -278.929863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.929863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.929863 (E_RNA) where: Base-Base interactions energy: -198.619 where: short stacking energy: -78.998 Base-Backbone interact. energy: -0.172 local terms energy: -80.898995 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -10.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -265.911145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.911145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.911145 (E_RNA) where: Base-Base interactions energy: -191.134 where: short stacking energy: -66.320 Base-Backbone interact. energy: -0.773 local terms energy: -74.193262 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -169.387618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.387618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.387618 (E_RNA) where: Base-Base interactions energy: -102.893 where: short stacking energy: -47.901 Base-Backbone interact. energy: 0.106 local terms energy: -66.600243 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -194.083437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.083437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.083437 (E_RNA) where: Base-Base interactions energy: -124.053 where: short stacking energy: -51.407 Base-Backbone interact. energy: 2.340 local terms energy: -72.370841 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -9.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -116.317592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.317592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.317592 (E_RNA) where: Base-Base interactions energy: -70.602 where: short stacking energy: -46.461 Base-Backbone interact. energy: -0.277 local terms energy: -45.438584 where: bonds (distance) C4'-P energy: -3.834 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -314.963106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.963106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.963106 (E_RNA) where: Base-Base interactions energy: -219.000 where: short stacking energy: -93.830 Base-Backbone interact. energy: -0.638 local terms energy: -95.325019 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -330.921791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.921791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.921791 (E_RNA) where: Base-Base interactions energy: -235.721 where: short stacking energy: -101.760 Base-Backbone interact. energy: -0.006 local terms energy: -96.029071 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -265.558629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.558629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.558629 (E_RNA) where: Base-Base interactions energy: -193.293 where: short stacking energy: -70.984 Base-Backbone interact. energy: -0.283 local terms energy: -72.546873 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -244.234905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.234905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.234905 (E_RNA) where: Base-Base interactions energy: -177.599 where: short stacking energy: -63.623 Base-Backbone interact. energy: -0.211 local terms energy: -66.684119 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -236.099148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.099148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.099148 (E_RNA) where: Base-Base interactions energy: -159.257 where: short stacking energy: -54.604 Base-Backbone interact. energy: -0.331 local terms energy: -76.678141 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -159.574913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.574913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.574913 (E_RNA) where: Base-Base interactions energy: -92.889 where: short stacking energy: -39.632 Base-Backbone interact. energy: -0.356 local terms energy: -66.329566 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -212.359468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.359468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.359468 (E_RNA) where: Base-Base interactions energy: -133.436 where: short stacking energy: -57.150 Base-Backbone interact. energy: -0.857 local terms energy: -78.066787 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -90.570974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.570974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.570974 (E_RNA) where: Base-Base interactions energy: -55.090 where: short stacking energy: -35.912 Base-Backbone interact. energy: -0.770 local terms energy: -39.887230 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -306.831895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.831895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.831895 (E_RNA) where: Base-Base interactions energy: -211.607 where: short stacking energy: -94.997 Base-Backbone interact. energy: -0.091 local terms energy: -95.133190 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -334.277772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.277772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.277772 (E_RNA) where: Base-Base interactions energy: -231.399 where: short stacking energy: -86.896 Base-Backbone interact. energy: 0.809 local terms energy: -103.710437 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -257.855513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.855513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.855513 (E_RNA) where: Base-Base interactions energy: -181.518 where: short stacking energy: -68.233 Base-Backbone interact. energy: -0.628 local terms energy: -76.938370 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -9.160 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -254.527923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.527923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.527923 (E_RNA) where: Base-Base interactions energy: -185.919 where: short stacking energy: -69.810 Base-Backbone interact. energy: 1.214 local terms energy: -70.855647 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -235.688640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.688640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.688640 (E_RNA) where: Base-Base interactions energy: -168.192 where: short stacking energy: -66.386 Base-Backbone interact. energy: -1.302 local terms energy: -66.194588 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -8.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -177.062974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.062974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.062974 (E_RNA) where: Base-Base interactions energy: -106.930 where: short stacking energy: -50.400 Base-Backbone interact. energy: 1.426 local terms energy: -71.558722 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -11.860 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: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -154.174738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.174738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.174738 (E_RNA) where: Base-Base interactions energy: -92.072 where: short stacking energy: -37.772 Base-Backbone interact. energy: -0.273 local terms energy: -63.098712 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -111.837266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.837266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.837266 (E_RNA) where: Base-Base interactions energy: -63.004 where: short stacking energy: -37.906 Base-Backbone interact. energy: 0.623 local terms energy: -50.610823 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: 4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -356.189617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.189617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.189617 (E_RNA) where: Base-Base interactions energy: -254.287 where: short stacking energy: -106.876 Base-Backbone interact. energy: -0.376 local terms energy: -102.483803 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -305.104782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.104782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.104782 (E_RNA) where: Base-Base interactions energy: -212.793 where: short stacking energy: -89.096 Base-Backbone interact. energy: 0.018 local terms energy: -92.329959 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -25.779 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: 6 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -269.641463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.641463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.641463 (E_RNA) where: Base-Base interactions energy: -194.740 where: short stacking energy: -75.816 Base-Backbone interact. energy: -0.405 local terms energy: -74.832124 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -237.078042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.078042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.078042 (E_RNA) where: Base-Base interactions energy: -167.540 where: short stacking energy: -59.167 Base-Backbone interact. energy: 1.217 local terms energy: -71.262973 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -228.564968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.564968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.564968 (E_RNA) where: Base-Base interactions energy: -162.961 where: short stacking energy: -56.372 Base-Backbone interact. energy: -0.027 local terms energy: -66.023313 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -187.290244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.290244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.290244 (E_RNA) where: Base-Base interactions energy: -122.093 where: short stacking energy: -59.323 Base-Backbone interact. energy: -0.368 local terms energy: -64.974949 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -152.961182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.961182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.961182 (E_RNA) where: Base-Base interactions energy: -94.188 where: short stacking energy: -53.775 Base-Backbone interact. energy: 0.175 local terms energy: -58.947547 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -6.531 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: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -114.286164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.286164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.286164 (E_RNA) where: Base-Base interactions energy: -65.183 where: short stacking energy: -27.351 Base-Backbone interact. energy: 2.086 local terms energy: -51.189051 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: 6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -354.308949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.308949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.308949 (E_RNA) where: Base-Base interactions energy: -253.365 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.054 local terms energy: -102.335400 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -13.903 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: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -315.838926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.838926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.838926 (E_RNA) where: Base-Base interactions energy: -225.361 where: short stacking energy: -97.393 Base-Backbone interact. energy: -0.040 local terms energy: -90.437354 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -23.677 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: 6 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -275.890083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.890083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.890083 (E_RNA) where: Base-Base interactions energy: -195.974 where: short stacking energy: -76.921 Base-Backbone interact. energy: -0.150 local terms energy: -83.019545 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -246.293096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.293096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.293096 (E_RNA) where: Base-Base interactions energy: -167.061 where: short stacking energy: -67.482 Base-Backbone interact. energy: -0.775 local terms energy: -78.703334 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -226.137765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.137765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.137765 (E_RNA) where: Base-Base interactions energy: -154.962 where: short stacking energy: -58.371 Base-Backbone interact. energy: -0.368 local terms energy: -70.807835 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -162.708037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.708037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.708037 (E_RNA) where: Base-Base interactions energy: -89.338 where: short stacking energy: -48.304 Base-Backbone interact. energy: 3.013 local terms energy: -76.383040 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -12.879 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: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -187.230063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.230063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.230063 (E_RNA) where: Base-Base interactions energy: -118.514 where: short stacking energy: -54.940 Base-Backbone interact. energy: -0.448 local terms energy: -68.268380 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -11.879 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: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -101.082912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.082912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.082912 (E_RNA) where: Base-Base interactions energy: -42.784 where: short stacking energy: -40.941 Base-Backbone interact. energy: 0.375 local terms energy: -58.673429 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -312.733043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.733043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.733043 (E_RNA) where: Base-Base interactions energy: -208.193 where: short stacking energy: -84.189 Base-Backbone interact. energy: -0.010 local terms energy: -104.529802 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -22.563 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: 7 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -338.628415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.628415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.628415 (E_RNA) where: Base-Base interactions energy: -244.773 where: short stacking energy: -99.025 Base-Backbone interact. energy: -0.416 local terms energy: -94.332835 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -14.739 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: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -275.143730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.143730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.143730 (E_RNA) where: Base-Base interactions energy: -194.383 where: short stacking energy: -75.640 Base-Backbone interact. energy: -0.375 local terms energy: -80.385843 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -14.456 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: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -240.022280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.022280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.022280 (E_RNA) where: Base-Base interactions energy: -169.355 where: short stacking energy: -65.640 Base-Backbone interact. energy: -0.395 local terms energy: -70.273216 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -246.125156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.125156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.125156 (E_RNA) where: Base-Base interactions energy: -181.121 where: short stacking energy: -56.955 Base-Backbone interact. energy: 1.022 local terms energy: -68.852348 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -153.799575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.799575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.799575 (E_RNA) where: Base-Base interactions energy: -87.734 where: short stacking energy: -41.308 Base-Backbone interact. energy: 0.773 local terms energy: -68.098429 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -6.559 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: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -185.049214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.049214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.049214 (E_RNA) where: Base-Base interactions energy: -107.526 where: short stacking energy: -52.550 Base-Backbone interact. energy: 0.630 local terms energy: -79.376271 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -72.264355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.264355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.264355 (E_RNA) where: Base-Base interactions energy: -27.911 where: short stacking energy: -22.948 Base-Backbone interact. energy: 0.337 local terms energy: -44.691013 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: 2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -313.542302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.542302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.542302 (E_RNA) where: Base-Base interactions energy: -216.648 where: short stacking energy: -89.614 Base-Backbone interact. energy: -0.419 local terms energy: -96.475384 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -23.410 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: 137 Temperature: 0.964286 Total energy: -342.414314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.414314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.414314 (E_RNA) where: Base-Base interactions energy: -242.791 where: short stacking energy: -102.273 Base-Backbone interact. energy: -0.057 local terms energy: -100.359504 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -265.448975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.448975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.448975 (E_RNA) where: Base-Base interactions energy: -192.538 where: short stacking energy: -75.912 Base-Backbone interact. energy: -0.235 local terms energy: -73.142344 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -263.611485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.611485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.611485 (E_RNA) where: Base-Base interactions energy: -190.049 where: short stacking energy: -69.879 Base-Backbone interact. energy: 1.677 local terms energy: -75.239696 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -9.986 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -241.303773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.303773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.303773 (E_RNA) where: Base-Base interactions energy: -170.232 where: short stacking energy: -59.014 Base-Backbone interact. energy: 1.118 local terms energy: -72.933727 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -191.952411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.952411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.952411 (E_RNA) where: Base-Base interactions energy: -131.535 where: short stacking energy: -64.470 Base-Backbone interact. energy: 0.965 local terms energy: -61.669841 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -10.287 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -153.058597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.058597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.058597 (E_RNA) where: Base-Base interactions energy: -102.774 where: short stacking energy: -49.134 Base-Backbone interact. energy: -0.336 local terms energy: -49.948965 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -2.158 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -86.452656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.452656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.452656 (E_RNA) where: Base-Base interactions energy: -30.490 where: short stacking energy: -29.486 Base-Backbone interact. energy: 0.195 local terms energy: -56.157209 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -336.387472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.387472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.387472 (E_RNA) where: Base-Base interactions energy: -236.234 where: short stacking energy: -99.082 Base-Backbone interact. energy: -0.008 local terms energy: -100.145884 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -24.269 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: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -308.364249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.364249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.364249 (E_RNA) where: Base-Base interactions energy: -220.962 where: short stacking energy: -94.136 Base-Backbone interact. energy: -0.005 local terms energy: -87.397702 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -25.191 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: 6 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -268.566084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.566084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.566084 (E_RNA) where: Base-Base interactions energy: -181.074 where: short stacking energy: -59.566 Base-Backbone interact. energy: -0.150 local terms energy: -87.341400 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -10.855 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: 5 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -244.966163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.966163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.966163 (E_RNA) where: Base-Base interactions energy: -160.475 where: short stacking energy: -56.520 Base-Backbone interact. energy: 0.232 local terms energy: -84.722556 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -12.464 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: 138 Temperature: 1.157143 Total energy: -249.887536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.887536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.887536 (E_RNA) where: Base-Base interactions energy: -173.208 where: short stacking energy: -68.939 Base-Backbone interact. energy: -2.091 local terms energy: -74.587997 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -173.720790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.720790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.720790 (E_RNA) where: Base-Base interactions energy: -101.483 where: short stacking energy: -53.634 Base-Backbone interact. energy: -0.130 local terms energy: -72.263961 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -143.433871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.433871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.433871 (E_RNA) where: Base-Base interactions energy: -72.451 where: short stacking energy: -55.196 Base-Backbone interact. energy: 0.329 local terms energy: -71.311671 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -89.851983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.851983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.851983 (E_RNA) where: Base-Base interactions energy: -32.131 where: short stacking energy: -28.160 Base-Backbone interact. energy: 1.251 local terms energy: -59.090597 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: 3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -339.290146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.290146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.290146 (E_RNA) where: Base-Base interactions energy: -237.864 where: short stacking energy: -92.813 Base-Backbone interact. energy: -0.003 local terms energy: -101.423540 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -312.070971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.070971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.070971 (E_RNA) where: Base-Base interactions energy: -218.522 where: short stacking energy: -87.907 Base-Backbone interact. energy: -0.551 local terms energy: -92.997834 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -274.979126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.979126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.979126 (E_RNA) where: Base-Base interactions energy: -197.773 where: short stacking energy: -81.050 Base-Backbone interact. energy: -0.585 local terms energy: -76.868413 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -237.236532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.236532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.236532 (E_RNA) where: Base-Base interactions energy: -168.333 where: short stacking energy: -61.801 Base-Backbone interact. energy: -1.072 local terms energy: -68.681113 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -7.033 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: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -234.583161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.583161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.583161 (E_RNA) where: Base-Base interactions energy: -157.507 where: short stacking energy: -73.313 Base-Backbone interact. energy: 0.810 local terms energy: -77.978631 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -156.856201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.856201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.856201 (E_RNA) where: Base-Base interactions energy: -93.292 where: short stacking energy: -49.991 Base-Backbone interact. energy: -0.255 local terms energy: -63.309223 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -127.285383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.285383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.285383 (E_RNA) where: Base-Base interactions energy: -73.588 where: short stacking energy: -44.665 Base-Backbone interact. energy: -1.071 local terms energy: -53.771193 where: bonds (distance) C4'-P energy: -5.605 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -95.861795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.861795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.861795 (E_RNA) where: Base-Base interactions energy: -49.141 where: short stacking energy: -35.591 Base-Backbone interact. energy: -0.190 local terms energy: -46.531233 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -10.803 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -334.336566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.336566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.336566 (E_RNA) where: Base-Base interactions energy: -236.830 where: short stacking energy: -101.626 Base-Backbone interact. energy: -0.043 local terms energy: -97.865736 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -319.463078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.463078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.463078 (E_RNA) where: Base-Base interactions energy: -229.715 where: short stacking energy: -102.487 Base-Backbone interact. energy: -0.570 local terms energy: -89.178012 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -22.826 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: 6 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -283.926613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.926613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.926613 (E_RNA) where: Base-Base interactions energy: -198.486 where: short stacking energy: -79.519 Base-Backbone interact. energy: -0.680 local terms energy: -84.760629 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -12.028 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: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -256.330505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.330505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.330505 (E_RNA) where: Base-Base interactions energy: -174.947 where: short stacking energy: -68.010 Base-Backbone interact. energy: -1.950 local terms energy: -81.811024 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -237.028333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.028333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.028333 (E_RNA) where: Base-Base interactions energy: -165.323 where: short stacking energy: -68.812 Base-Backbone interact. energy: -0.329 local terms energy: -71.376141 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -166.997337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.997337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.997337 (E_RNA) where: Base-Base interactions energy: -97.189 where: short stacking energy: -60.271 Base-Backbone interact. energy: -0.264 local terms energy: -69.544273 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -4.553 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -132.275130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.275130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.275130 (E_RNA) where: Base-Base interactions energy: -67.364 where: short stacking energy: -37.035 Base-Backbone interact. energy: -0.857 local terms energy: -64.054129 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -88.091102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.091102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.091102 (E_RNA) where: Base-Base interactions energy: -33.068 where: short stacking energy: -19.554 Base-Backbone interact. energy: -0.144 local terms energy: -54.971917 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: 7.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -332.997005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.997005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.997005 (E_RNA) where: Base-Base interactions energy: -234.693 where: short stacking energy: -104.220 Base-Backbone interact. energy: -0.003 local terms energy: -99.168462 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -310.272791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.272791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.272791 (E_RNA) where: Base-Base interactions energy: -221.476 where: short stacking energy: -96.625 Base-Backbone interact. energy: -1.146 local terms energy: -87.651401 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -273.564422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.564422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.564422 (E_RNA) where: Base-Base interactions energy: -190.432 where: short stacking energy: -75.641 Base-Backbone interact. energy: -0.223 local terms energy: -82.908948 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -12.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -256.306582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.306582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.306582 (E_RNA) where: Base-Base interactions energy: -179.680 where: short stacking energy: -65.367 Base-Backbone interact. energy: -0.882 local terms energy: -75.744930 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -12.929 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: 5 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -247.096750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.096750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.096750 (E_RNA) where: Base-Base interactions energy: -166.040 where: short stacking energy: -69.009 Base-Backbone interact. energy: 0.162 local terms energy: -81.423015 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -160.702080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.702080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.702080 (E_RNA) where: Base-Base interactions energy: -99.482 where: short stacking energy: -52.965 Base-Backbone interact. energy: -1.068 local terms energy: -60.816065 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -169.626943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.626943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.626943 (E_RNA) where: Base-Base interactions energy: -111.253 where: short stacking energy: -48.436 Base-Backbone interact. energy: -0.181 local terms energy: -58.192558 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -4.012 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -89.823100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.823100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.823100 (E_RNA) where: Base-Base interactions energy: -40.343 where: short stacking energy: -25.574 Base-Backbone interact. energy: -0.787 local terms energy: -48.896389 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: 0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -316.935062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.935062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.935062 (E_RNA) where: Base-Base interactions energy: -224.056 where: short stacking energy: -99.981 Base-Backbone interact. energy: -0.145 local terms energy: -92.733806 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -24.368 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: 142 Temperature: 0.964286 Total energy: -326.669134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.669134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.669134 (E_RNA) where: Base-Base interactions energy: -229.820 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.056 local terms energy: -100.441903 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -254.432938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.432938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.432938 (E_RNA) where: Base-Base interactions energy: -176.637 where: short stacking energy: -66.477 Base-Backbone interact. energy: -0.369 local terms energy: -78.798943 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -261.984085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.984085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.984085 (E_RNA) where: Base-Base interactions energy: -184.373 where: short stacking energy: -71.664 Base-Backbone interact. energy: -0.212 local terms energy: -77.534939 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -14.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -239.678636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.678636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.678636 (E_RNA) where: Base-Base interactions energy: -162.988 where: short stacking energy: -68.809 Base-Backbone interact. energy: -0.285 local terms energy: -76.405983 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -12.751 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: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -171.896528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.896528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.896528 (E_RNA) where: Base-Base interactions energy: -108.875 where: short stacking energy: -49.486 Base-Backbone interact. energy: -1.546 local terms energy: -61.474802 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -8.669 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: 3 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -149.607161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.607161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.607161 (E_RNA) where: Base-Base interactions energy: -86.578 where: short stacking energy: -34.124 Base-Backbone interact. energy: -0.227 local terms energy: -62.873276 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -117.767322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.767322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.767322 (E_RNA) where: Base-Base interactions energy: -51.037 where: short stacking energy: -32.523 Base-Backbone interact. energy: -0.295 local terms energy: -66.435208 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -7.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -320.513495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.513495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.513495 (E_RNA) where: Base-Base interactions energy: -228.228 where: short stacking energy: -95.539 Base-Backbone interact. energy: -1.142 local terms energy: -91.143439 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -339.637089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.637089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.637089 (E_RNA) where: Base-Base interactions energy: -247.702 where: short stacking energy: -99.591 Base-Backbone interact. energy: -0.005 local terms energy: -91.929943 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -252.243077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.243077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.243077 (E_RNA) where: Base-Base interactions energy: -173.422 where: short stacking energy: -62.964 Base-Backbone interact. energy: -0.733 local terms energy: -78.088143 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -9.085 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: 6 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -271.268766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.268766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.268766 (E_RNA) where: Base-Base interactions energy: -194.045 where: short stacking energy: -76.043 Base-Backbone interact. energy: -0.240 local terms energy: -78.481758 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -224.255431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.255431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.255431 (E_RNA) where: Base-Base interactions energy: -150.479 where: short stacking energy: -60.835 Base-Backbone interact. energy: -0.650 local terms energy: -73.126760 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -168.119939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.119939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.119939 (E_RNA) where: Base-Base interactions energy: -108.790 where: short stacking energy: -44.589 Base-Backbone interact. energy: 1.862 local terms energy: -62.198018 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -169.341339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.341339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.341339 (E_RNA) where: Base-Base interactions energy: -100.817 where: short stacking energy: -40.929 Base-Backbone interact. energy: -0.981 local terms energy: -67.752173 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -97.032332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.032332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.032332 (E_RNA) where: Base-Base interactions energy: -43.429 where: short stacking energy: -27.282 Base-Backbone interact. energy: -0.596 local terms energy: -53.007902 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -7.209 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -352.324439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.324439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.324439 (E_RNA) where: Base-Base interactions energy: -260.999 where: short stacking energy: -106.787 Base-Backbone interact. energy: -0.041 local terms energy: -91.284201 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -26.394 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: 4 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -311.636742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.636742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.636742 (E_RNA) where: Base-Base interactions energy: -214.111 where: short stacking energy: -93.967 Base-Backbone interact. energy: -0.127 local terms energy: -97.398549 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -22.233 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: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -257.154743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.154743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.154743 (E_RNA) where: Base-Base interactions energy: -178.049 where: short stacking energy: -67.701 Base-Backbone interact. energy: 0.128 local terms energy: -80.092805 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -258.250896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.250896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.250896 (E_RNA) where: Base-Base interactions energy: -186.172 where: short stacking energy: -71.817 Base-Backbone interact. energy: -0.834 local terms energy: -71.862348 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -222.511676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.511676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.511676 (E_RNA) where: Base-Base interactions energy: -148.093 where: short stacking energy: -65.922 Base-Backbone interact. energy: -0.153 local terms energy: -74.265665 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -169.512435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.512435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.512435 (E_RNA) where: Base-Base interactions energy: -106.808 where: short stacking energy: -39.257 Base-Backbone interact. energy: 0.147 local terms energy: -62.931453 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -10.286 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: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -136.754292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.754292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.754292 (E_RNA) where: Base-Base interactions energy: -73.796 where: short stacking energy: -34.106 Base-Backbone interact. energy: 1.723 local terms energy: -64.680806 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: 1.614 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: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -109.768824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.768824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.768824 (E_RNA) where: Base-Base interactions energy: -51.908 where: short stacking energy: -40.503 Base-Backbone interact. energy: -0.228 local terms energy: -57.633117 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: 3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -348.036896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.036896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.036896 (E_RNA) where: Base-Base interactions energy: -251.907 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.003 local terms energy: -98.267564 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -313.689849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.689849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.689849 (E_RNA) where: Base-Base interactions energy: -217.961 where: short stacking energy: -95.211 Base-Backbone interact. energy: -0.108 local terms energy: -95.620512 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -26.843 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: 8 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -261.067571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067571 (E_RNA) where: Base-Base interactions energy: -180.600 where: short stacking energy: -69.323 Base-Backbone interact. energy: -1.738 local terms energy: -79.496475 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -9.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -235.742076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.742076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.742076 (E_RNA) where: Base-Base interactions energy: -159.931 where: short stacking energy: -68.591 Base-Backbone interact. energy: -1.042 local terms energy: -74.769121 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -250.213269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.213269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.213269 (E_RNA) where: Base-Base interactions energy: -181.798 where: short stacking energy: -68.069 Base-Backbone interact. energy: -0.246 local terms energy: -68.169606 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -9.036 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -152.452104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.452104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.452104 (E_RNA) where: Base-Base interactions energy: -96.303 where: short stacking energy: -30.378 Base-Backbone interact. energy: -0.745 local terms energy: -55.404326 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -137.088000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.088000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.088000 (E_RNA) where: Base-Base interactions energy: -78.981 where: short stacking energy: -40.306 Base-Backbone interact. energy: -0.597 local terms energy: -57.509389 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -11.436 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -82.153249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.153249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.153249 (E_RNA) where: Base-Base interactions energy: -35.685 where: short stacking energy: -16.638 Base-Backbone interact. energy: -0.140 local terms energy: -46.327753 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: 5.825 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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -345.407679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.407679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.407679 (E_RNA) where: Base-Base interactions energy: -255.390 where: short stacking energy: -105.703 Base-Backbone interact. energy: -0.033 local terms energy: -89.985076 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -23.907 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: 4 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -328.621582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.621582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.621582 (E_RNA) where: Base-Base interactions energy: -222.242 where: short stacking energy: -101.051 Base-Backbone interact. energy: -0.003 local terms energy: -106.376816 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -246.868774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.868774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.868774 (E_RNA) where: Base-Base interactions energy: -176.536 where: short stacking energy: -67.257 Base-Backbone interact. energy: -1.183 local terms energy: -69.612886 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -239.604015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.604015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.604015 (E_RNA) where: Base-Base interactions energy: -174.361 where: short stacking energy: -68.378 Base-Backbone interact. energy: -0.474 local terms energy: -64.769240 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -2.481 tors. eta vs tors. theta energy: -8.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -225.469273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.469273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.469273 (E_RNA) where: Base-Base interactions energy: -165.170 where: short stacking energy: -59.616 Base-Backbone interact. energy: 3.538 local terms energy: -63.837776 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -156.118576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.118576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.118576 (E_RNA) where: Base-Base interactions energy: -99.479 where: short stacking energy: -51.883 Base-Backbone interact. energy: -0.421 local terms energy: -57.939531 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -79.261501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.261501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.261501 (E_RNA) where: Base-Base interactions energy: -29.461 where: short stacking energy: -29.875 Base-Backbone interact. energy: -0.444 local terms energy: -50.381014 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -10.878 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: 3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -170.995136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.995136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.995136 (E_RNA) where: Base-Base interactions energy: -99.134 where: short stacking energy: -57.416 Base-Backbone interact. energy: -0.431 local terms energy: -72.868636 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -3.508 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -352.256227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.256227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.256227 (E_RNA) where: Base-Base interactions energy: -256.627 where: short stacking energy: -106.776 Base-Backbone interact. energy: -0.004 local terms energy: -95.625239 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -293.659598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.659598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.659598 (E_RNA) where: Base-Base interactions energy: -212.036 where: short stacking energy: -94.431 Base-Backbone interact. energy: -0.328 local terms energy: -81.295672 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -267.718686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.718686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.718686 (E_RNA) where: Base-Base interactions energy: -179.064 where: short stacking energy: -65.733 Base-Backbone interact. energy: -1.192 local terms energy: -87.541251 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -248.328031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.328031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.328031 (E_RNA) where: Base-Base interactions energy: -172.056 where: short stacking energy: -72.100 Base-Backbone interact. energy: 2.528 local terms energy: -78.864684 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -231.359759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.359759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.359759 (E_RNA) where: Base-Base interactions energy: -157.241 where: short stacking energy: -82.656 Base-Backbone interact. energy: -0.421 local terms energy: -73.697190 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -127.038334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.038334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.038334 (E_RNA) where: Base-Base interactions energy: -79.630 where: short stacking energy: -39.640 Base-Backbone interact. energy: 1.848 local terms energy: -49.255489 where: bonds (distance) C4'-P energy: -10.888 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: 2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -103.746416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.746416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.746416 (E_RNA) where: Base-Base interactions energy: -46.171 where: short stacking energy: -24.968 Base-Backbone interact. energy: 0.054 local terms energy: -57.629431 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: 3.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -138.428552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.428552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.428552 (E_RNA) where: Base-Base interactions energy: -82.409 where: short stacking energy: -46.935 Base-Backbone interact. energy: 0.362 local terms energy: -56.381665 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -9.298 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -363.004782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.004782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.004782 (E_RNA) where: Base-Base interactions energy: -265.726 where: short stacking energy: -106.897 Base-Backbone interact. energy: -0.043 local terms energy: -97.235474 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -303.156067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.156067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.156067 (E_RNA) where: Base-Base interactions energy: -206.823 where: short stacking energy: -84.923 Base-Backbone interact. energy: -0.176 local terms energy: -96.156930 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -21.424 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: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -256.809670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.809670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.809670 (E_RNA) where: Base-Base interactions energy: -184.963 where: short stacking energy: -77.422 Base-Backbone interact. energy: -0.425 local terms energy: -71.421213 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -9.656 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: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -251.190997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.190997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.190997 (E_RNA) where: Base-Base interactions energy: -176.960 where: short stacking energy: -68.008 Base-Backbone interact. energy: -1.595 local terms energy: -72.635627 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -243.108374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.108374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.108374 (E_RNA) where: Base-Base interactions energy: -166.952 where: short stacking energy: -75.758 Base-Backbone interact. energy: -1.024 local terms energy: -75.150318 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -163.805897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.805897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.805897 (E_RNA) where: Base-Base interactions energy: -106.761 where: short stacking energy: -39.505 Base-Backbone interact. energy: 0.136 local terms energy: -57.180641 where: bonds (distance) C4'-P energy: -7.776 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -139.588881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.588881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.588881 (E_RNA) where: Base-Base interactions energy: -90.561 where: short stacking energy: -48.301 Base-Backbone interact. energy: -0.360 local terms energy: -48.667147 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -3.835 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: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -93.539299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.539299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.539299 (E_RNA) where: Base-Base interactions energy: -42.459 where: short stacking energy: -29.204 Base-Backbone interact. energy: -0.987 local terms energy: -51.108470 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -1.984 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -370.443904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.443904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.443904 (E_RNA) where: Base-Base interactions energy: -266.295 where: short stacking energy: -104.343 Base-Backbone interact. energy: -0.794 local terms energy: -103.355204 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -306.770880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.770880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.770880 (E_RNA) where: Base-Base interactions energy: -217.093 where: short stacking energy: -93.566 Base-Backbone interact. energy: -0.647 local terms energy: -89.693699 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -249.696271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.696271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.696271 (E_RNA) where: Base-Base interactions energy: -176.484 where: short stacking energy: -73.371 Base-Backbone interact. energy: 0.976 local terms energy: -74.188440 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -241.574620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.574620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.574620 (E_RNA) where: Base-Base interactions energy: -167.727 where: short stacking energy: -76.950 Base-Backbone interact. energy: -1.042 local terms energy: -72.805912 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -238.935088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.935088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.935088 (E_RNA) where: Base-Base interactions energy: -157.962 where: short stacking energy: -47.700 Base-Backbone interact. energy: -0.925 local terms energy: -80.047964 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -173.634826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.634826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.634826 (E_RNA) where: Base-Base interactions energy: -101.822 where: short stacking energy: -40.477 Base-Backbone interact. energy: -0.485 local terms energy: -71.327148 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -6.738 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: 3 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -157.403567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.403567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.403567 (E_RNA) where: Base-Base interactions energy: -103.001 where: short stacking energy: -35.717 Base-Backbone interact. energy: -0.877 local terms energy: -53.525931 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -3.422 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: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -86.824915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.824915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.824915 (E_RNA) where: Base-Base interactions energy: -28.747 where: short stacking energy: -21.773 Base-Backbone interact. energy: -0.200 local terms energy: -57.877586 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -0.874 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -372.948627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.948627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.948627 (E_RNA) where: Base-Base interactions energy: -271.993 where: short stacking energy: -106.852 Base-Backbone interact. energy: -0.807 local terms energy: -100.148581 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -306.611038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.611038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.611038 (E_RNA) where: Base-Base interactions energy: -213.059 where: short stacking energy: -90.454 Base-Backbone interact. energy: -0.437 local terms energy: -94.198133 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -20.745 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: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -261.863138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.863138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.863138 (E_RNA) where: Base-Base interactions energy: -179.450 where: short stacking energy: -68.770 Base-Backbone interact. energy: -0.784 local terms energy: -81.719017 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -263.019002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.019002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.019002 (E_RNA) where: Base-Base interactions energy: -179.394 where: short stacking energy: -85.057 Base-Backbone interact. energy: -0.212 local terms energy: -83.662126 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -188.030113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.030113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.030113 (E_RNA) where: Base-Base interactions energy: -113.220 where: short stacking energy: -47.939 Base-Backbone interact. energy: -0.177 local terms energy: -74.633713 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -220.030265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.030265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.030265 (E_RNA) where: Base-Base interactions energy: -141.352 where: short stacking energy: -56.295 Base-Backbone interact. energy: -1.013 local terms energy: -77.666004 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -139.572838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.572838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.572838 (E_RNA) where: Base-Base interactions energy: -79.067 where: short stacking energy: -41.950 Base-Backbone interact. energy: 2.344 local terms energy: -62.849205 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: 3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -92.505849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.505849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.505849 (E_RNA) where: Base-Base interactions energy: -25.975 where: short stacking energy: -19.956 Base-Backbone interact. energy: -0.330 local terms energy: -66.200493 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -361.837997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.837997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.837997 (E_RNA) where: Base-Base interactions energy: -265.175 where: short stacking energy: -100.290 Base-Backbone interact. energy: -0.577 local terms energy: -96.085689 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -25.164 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: 4 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -296.885997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.885997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.885997 (E_RNA) where: Base-Base interactions energy: -199.352 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.003 local terms energy: -97.531461 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -250.945813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.945813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.945813 (E_RNA) where: Base-Base interactions energy: -171.957 where: short stacking energy: -66.807 Base-Backbone interact. energy: 1.504 local terms energy: -81.282651 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -240.533765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.533765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.533765 (E_RNA) where: Base-Base interactions energy: -160.076 where: short stacking energy: -68.392 Base-Backbone interact. energy: -0.237 local terms energy: -81.129763 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -192.681867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.681867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.681867 (E_RNA) where: Base-Base interactions energy: -125.665 where: short stacking energy: -62.440 Base-Backbone interact. energy: -0.126 local terms energy: -66.890759 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -6.859 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: 151 Temperature: 1.221429 Total energy: -214.063760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.063760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.063760 (E_RNA) where: Base-Base interactions energy: -147.504 where: short stacking energy: -53.982 Base-Backbone interact. energy: -1.015 local terms energy: -65.544985 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -144.253296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.253296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.253296 (E_RNA) where: Base-Base interactions energy: -69.197 where: short stacking energy: -44.609 Base-Backbone interact. energy: 0.111 local terms energy: -75.167350 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -12.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -78.289498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.289498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.289498 (E_RNA) where: Base-Base interactions energy: -31.816 where: short stacking energy: -15.921 Base-Backbone interact. energy: 1.397 local terms energy: -47.870167 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: 5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -369.794337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.794337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.794337 (E_RNA) where: Base-Base interactions energy: -268.443 where: short stacking energy: -110.309 Base-Backbone interact. energy: -0.001 local terms energy: -101.350633 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -287.068245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.068245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.068245 (E_RNA) where: Base-Base interactions energy: -203.557 where: short stacking energy: -90.370 Base-Backbone interact. energy: -0.285 local terms energy: -83.226743 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -21.673 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: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -259.192213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.192213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.192213 (E_RNA) where: Base-Base interactions energy: -184.339 where: short stacking energy: -70.489 Base-Backbone interact. energy: -0.154 local terms energy: -74.923394 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -227.534094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.534094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.534094 (E_RNA) where: Base-Base interactions energy: -145.625 where: short stacking energy: -67.125 Base-Backbone interact. energy: 0.671 local terms energy: -82.861709 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -229.137955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.137955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.137955 (E_RNA) where: Base-Base interactions energy: -153.293 where: short stacking energy: -66.028 Base-Backbone interact. energy: -0.544 local terms energy: -75.655741 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -200.939582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.939582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.939582 (E_RNA) where: Base-Base interactions energy: -128.954 where: short stacking energy: -58.018 Base-Backbone interact. energy: -0.785 local terms energy: -71.200686 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -83.302456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.302456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.302456 (E_RNA) where: Base-Base interactions energy: -26.882 where: short stacking energy: -24.833 Base-Backbone interact. energy: -0.712 local terms energy: -55.929247 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: 2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -124.120052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.120052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.120052 (E_RNA) where: Base-Base interactions energy: -68.826 where: short stacking energy: -28.172 Base-Backbone interact. energy: -0.034 local terms energy: -55.259568 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: 0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -371.335644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.335644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.335644 (E_RNA) where: Base-Base interactions energy: -269.899 where: short stacking energy: -103.076 Base-Backbone interact. energy: -0.173 local terms energy: -101.264269 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -296.797630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.797630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.797630 (E_RNA) where: Base-Base interactions energy: -205.066 where: short stacking energy: -87.818 Base-Backbone interact. energy: -0.001 local terms energy: -91.729772 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -253.352089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.352089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.352089 (E_RNA) where: Base-Base interactions energy: -178.027 where: short stacking energy: -65.536 Base-Backbone interact. energy: -0.624 local terms energy: -75.179566 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -246.275776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.275776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.275776 (E_RNA) where: Base-Base interactions energy: -173.144 where: short stacking energy: -64.620 Base-Backbone interact. energy: -1.086 local terms energy: -72.112972 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -11.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -205.018063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.018063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.018063 (E_RNA) where: Base-Base interactions energy: -136.476 where: short stacking energy: -63.094 Base-Backbone interact. energy: -0.470 local terms energy: -68.071508 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -203.041879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.041879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.041879 (E_RNA) where: Base-Base interactions energy: -129.016 where: short stacking energy: -59.720 Base-Backbone interact. energy: -0.156 local terms energy: -76.105587 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -10.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -111.592412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.592412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.592412 (E_RNA) where: Base-Base interactions energy: -54.196 where: short stacking energy: -36.707 Base-Backbone interact. energy: -0.285 local terms energy: -57.182302 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -147.040389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.040389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.040389 (E_RNA) where: Base-Base interactions energy: -89.090 where: short stacking energy: -40.284 Base-Backbone interact. energy: -0.327 local terms energy: -57.798266 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: 0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -312.637293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.637293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.637293 (E_RNA) where: Base-Base interactions energy: -214.173 where: short stacking energy: -99.004 Base-Backbone interact. energy: -0.172 local terms energy: -98.292308 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -367.870827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.870827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.870827 (E_RNA) where: Base-Base interactions energy: -268.545 where: short stacking energy: -107.858 Base-Backbone interact. energy: -0.012 local terms energy: -99.403152 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -14.300 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: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -266.325287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.325287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.325287 (E_RNA) where: Base-Base interactions energy: -187.121 where: short stacking energy: -67.041 Base-Backbone interact. energy: -0.371 local terms energy: -78.833797 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -12.398 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: 8 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -239.069436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.069436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.069436 (E_RNA) where: Base-Base interactions energy: -164.557 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.847 local terms energy: -74.196159 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -196.901907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.901907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.901907 (E_RNA) where: Base-Base interactions energy: -127.597 where: short stacking energy: -48.884 Base-Backbone interact. energy: -0.458 local terms energy: -68.846581 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -177.165497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.165497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.165497 (E_RNA) where: Base-Base interactions energy: -126.172 where: short stacking energy: -41.960 Base-Backbone interact. energy: -0.163 local terms energy: -50.830579 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -2.528 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: 3 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -180.277582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.277582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.277582 (E_RNA) where: Base-Base interactions energy: -122.613 where: short stacking energy: -45.657 Base-Backbone interact. energy: -0.208 local terms energy: -57.457211 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -3.003 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: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -96.394697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.394697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394697 (E_RNA) where: Base-Base interactions energy: -30.267 where: short stacking energy: -28.788 Base-Backbone interact. energy: -1.033 local terms energy: -65.094975 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -308.226878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.226878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.226878 (E_RNA) where: Base-Base interactions energy: -210.618 where: short stacking energy: -93.380 Base-Backbone interact. energy: -0.002 local terms energy: -97.607036 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -362.301355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.301355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.301355 (E_RNA) where: Base-Base interactions energy: -267.865 where: short stacking energy: -108.317 Base-Backbone interact. energy: -0.246 local terms energy: -94.189974 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -279.767296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.767296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.767296 (E_RNA) where: Base-Base interactions energy: -192.502 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.056 local terms energy: -87.208968 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -207.848566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.848566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.848566 (E_RNA) where: Base-Base interactions energy: -142.300 where: short stacking energy: -55.747 Base-Backbone interact. energy: -0.717 local terms energy: -65.003515 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -9.564 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -235.013028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.013028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.013028 (E_RNA) where: Base-Base interactions energy: -160.307 where: short stacking energy: -55.637 Base-Backbone interact. energy: -0.817 local terms energy: -74.824520 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -12.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -187.623430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.623430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.623430 (E_RNA) where: Base-Base interactions energy: -114.371 where: short stacking energy: -45.879 Base-Backbone interact. energy: -0.218 local terms energy: -73.854329 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -217.291427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.291427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.291427 (E_RNA) where: Base-Base interactions energy: -160.967 where: short stacking energy: -62.642 Base-Backbone interact. energy: 3.375 local terms energy: -59.698832 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -10.289 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -85.890676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.890676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.890676 (E_RNA) where: Base-Base interactions energy: -25.654 where: short stacking energy: -25.951 Base-Backbone interact. energy: 0.586 local terms energy: -61.265674 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: 2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -382.119241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.119241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.119241 (E_RNA) where: Base-Base interactions energy: -282.919 where: short stacking energy: -114.544 Base-Backbone interact. energy: -0.021 local terms energy: -99.178838 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -291.839971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.839971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.839971 (E_RNA) where: Base-Base interactions energy: -199.394 where: short stacking energy: -88.667 Base-Backbone interact. energy: -0.289 local terms energy: -92.156439 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -271.546606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.546606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.546606 (E_RNA) where: Base-Base interactions energy: -199.207 where: short stacking energy: -78.034 Base-Backbone interact. energy: -0.333 local terms energy: -72.006520 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -9.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -219.760931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.760931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.760931 (E_RNA) where: Base-Base interactions energy: -137.033 where: short stacking energy: -60.671 Base-Backbone interact. energy: -0.467 local terms energy: -82.260462 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -243.802556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.802556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.802556 (E_RNA) where: Base-Base interactions energy: -171.949 where: short stacking energy: -71.216 Base-Backbone interact. energy: -1.004 local terms energy: -70.849863 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -10.277 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -183.352535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.352535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.352535 (E_RNA) where: Base-Base interactions energy: -115.040 where: short stacking energy: -57.793 Base-Backbone interact. energy: -0.187 local terms energy: -68.693934 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -231.962545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.962545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.962545 (E_RNA) where: Base-Base interactions energy: -175.174 where: short stacking energy: -71.802 Base-Backbone interact. energy: -1.292 local terms energy: -55.496644 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -3.307 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -91.083441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.083441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.083441 (E_RNA) where: Base-Base interactions energy: -37.672 where: short stacking energy: -31.676 Base-Backbone interact. energy: -0.407 local terms energy: -53.916373 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: 5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -369.122990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.122990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.122990 (E_RNA) where: Base-Base interactions energy: -271.857 where: short stacking energy: -110.043 Base-Backbone interact. energy: -0.027 local terms energy: -97.239179 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -283.985936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.985936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.985936 (E_RNA) where: Base-Base interactions energy: -197.982 where: short stacking energy: -78.559 Base-Backbone interact. energy: 0.823 local terms energy: -86.826390 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -292.345322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.345322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.345322 (E_RNA) where: Base-Base interactions energy: -198.301 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.202 local terms energy: -93.842535 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -254.602094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.602094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.602094 (E_RNA) where: Base-Base interactions energy: -179.674 where: short stacking energy: -77.713 Base-Backbone interact. energy: -0.600 local terms energy: -74.327589 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -10.542 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: 5 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -206.055546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.055546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.055546 (E_RNA) where: Base-Base interactions energy: -137.712 where: short stacking energy: -52.653 Base-Backbone interact. energy: -0.191 local terms energy: -70.159723 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -245.395666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.395666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.395666 (E_RNA) where: Base-Base interactions energy: -186.374 where: short stacking energy: -76.542 Base-Backbone interact. energy: -0.994 local terms energy: -58.027586 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -9.354 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -10.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -177.095694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.095694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.095694 (E_RNA) where: Base-Base interactions energy: -108.645 where: short stacking energy: -42.331 Base-Backbone interact. energy: -0.252 local terms energy: -68.198885 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -92.995613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.995613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.995613 (E_RNA) where: Base-Base interactions energy: -44.966 where: short stacking energy: -35.003 Base-Backbone interact. energy: -0.679 local terms energy: -47.654254 where: bonds (distance) C4'-P energy: -6.306 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -9.625 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: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -375.559926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.559926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.559926 (E_RNA) where: Base-Base interactions energy: -278.263 where: short stacking energy: -106.498 Base-Backbone interact. energy: 0.249 local terms energy: -97.761571 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -280.762408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.762408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.762408 (E_RNA) where: Base-Base interactions energy: -203.176 where: short stacking energy: -83.507 Base-Backbone interact. energy: -0.496 local terms energy: -77.089996 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -293.913939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.913939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.913939 (E_RNA) where: Base-Base interactions energy: -197.441 where: short stacking energy: -84.267 Base-Backbone interact. energy: -0.787 local terms energy: -95.685858 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -22.351 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: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -240.311951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.311951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.311951 (E_RNA) where: Base-Base interactions energy: -169.200 where: short stacking energy: -62.754 Base-Backbone interact. energy: -0.548 local terms energy: -71.953154 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -259.644913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.644913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.644913 (E_RNA) where: Base-Base interactions energy: -192.402 where: short stacking energy: -70.662 Base-Backbone interact. energy: -0.879 local terms energy: -66.363661 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -211.712581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.712581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.712581 (E_RNA) where: Base-Base interactions energy: -139.930 where: short stacking energy: -60.819 Base-Backbone interact. energy: -0.499 local terms energy: -71.283696 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: -8.162 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: 3 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -190.002389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.002389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.002389 (E_RNA) where: Base-Base interactions energy: -132.966 where: short stacking energy: -56.274 Base-Backbone interact. energy: -0.366 local terms energy: -57.087365 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -86.710049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.710049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.710049 (E_RNA) where: Base-Base interactions energy: -31.308 where: short stacking energy: -31.620 Base-Backbone interact. energy: -0.237 local terms energy: -55.486439 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: 1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -385.302397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.302397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.302397 (E_RNA) where: Base-Base interactions energy: -288.776 where: short stacking energy: -114.812 Base-Backbone interact. energy: -0.727 local terms energy: -95.799120 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -312.981201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.981201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.981201 (E_RNA) where: Base-Base interactions energy: -219.643 where: short stacking energy: -100.105 Base-Backbone interact. energy: 0.028 local terms energy: -93.366357 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -266.813343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.813343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.813343 (E_RNA) where: Base-Base interactions energy: -181.424 where: short stacking energy: -71.839 Base-Backbone interact. energy: -0.099 local terms energy: -85.290635 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -13.141 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: 2 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -262.935073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.935073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.935073 (E_RNA) where: Base-Base interactions energy: -187.985 where: short stacking energy: -66.266 Base-Backbone interact. energy: -0.531 local terms energy: -74.419059 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -12.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -236.126358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.126358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.126358 (E_RNA) where: Base-Base interactions energy: -168.556 where: short stacking energy: -76.528 Base-Backbone interact. energy: 0.576 local terms energy: -70.346071 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -7.200 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -209.803570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.803570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.803570 (E_RNA) where: Base-Base interactions energy: -141.849 where: short stacking energy: -66.170 Base-Backbone interact. energy: -1.087 local terms energy: -66.867558 where: bonds (distance) C4'-P energy: -9.106 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -7.994 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: 3 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -198.121940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.121940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.121940 (E_RNA) where: Base-Base interactions energy: -130.665 where: short stacking energy: -58.843 Base-Backbone interact. energy: 0.471 local terms energy: -67.927659 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -93.209453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.209453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.209453 (E_RNA) where: Base-Base interactions energy: -35.202 where: short stacking energy: -29.840 Base-Backbone interact. energy: -0.753 local terms energy: -59.253387 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: 3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -387.776033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.776033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.776033 (E_RNA) where: Base-Base interactions energy: -292.967 where: short stacking energy: -109.694 Base-Backbone interact. energy: 0.384 local terms energy: -95.463598 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -311.973733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.973733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.973733 (E_RNA) where: Base-Base interactions energy: -214.174 where: short stacking energy: -101.794 Base-Backbone interact. energy: -0.115 local terms energy: -97.684904 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -284.463906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.463906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.463906 (E_RNA) where: Base-Base interactions energy: -206.173 where: short stacking energy: -72.522 Base-Backbone interact. energy: 1.392 local terms energy: -79.682786 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -261.448003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.448003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.448003 (E_RNA) where: Base-Base interactions energy: -180.956 where: short stacking energy: -67.685 Base-Backbone interact. energy: -0.383 local terms energy: -80.109143 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -186.059886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.059886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.059886 (E_RNA) where: Base-Base interactions energy: -115.671 where: short stacking energy: -47.594 Base-Backbone interact. energy: -0.539 local terms energy: -69.850060 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -11.153 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: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -218.584182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.584182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.584182 (E_RNA) where: Base-Base interactions energy: -160.750 where: short stacking energy: -54.519 Base-Backbone interact. energy: -0.142 local terms energy: -60.985483 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -8.584 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -167.208916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.208916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.208916 (E_RNA) where: Base-Base interactions energy: -93.086 where: short stacking energy: -51.090 Base-Backbone interact. energy: 0.150 local terms energy: -74.534864 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -8.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -79.916970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.916970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.916970 (E_RNA) where: Base-Base interactions energy: -38.222 where: short stacking energy: -21.995 Base-Backbone interact. energy: 0.316 local terms energy: -42.011077 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -2.954 tors. eta vs tors. theta energy: 6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -383.872539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.872539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.872539 (E_RNA) where: Base-Base interactions energy: -293.172 where: short stacking energy: -112.278 Base-Backbone interact. energy: -0.083 local terms energy: -90.695176 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -276.325414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.325414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.325414 (E_RNA) where: Base-Base interactions energy: -198.560 where: short stacking energy: -79.485 Base-Backbone interact. energy: -0.343 local terms energy: -77.422623 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -15.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -291.410392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.410392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.410392 (E_RNA) where: Base-Base interactions energy: -200.279 where: short stacking energy: -87.674 Base-Backbone interact. energy: -0.041 local terms energy: -91.089935 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -274.404654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.404654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.404654 (E_RNA) where: Base-Base interactions energy: -198.374 where: short stacking energy: -77.911 Base-Backbone interact. energy: 1.022 local terms energy: -77.222579 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -194.236287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.236287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.236287 (E_RNA) where: Base-Base interactions energy: -123.394 where: short stacking energy: -51.490 Base-Backbone interact. energy: -1.086 local terms energy: -69.755950 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -223.125439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.125439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.125439 (E_RNA) where: Base-Base interactions energy: -146.316 where: short stacking energy: -53.128 Base-Backbone interact. energy: -0.003 local terms energy: -76.976409 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -158.425988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.425988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.425988 (E_RNA) where: Base-Base interactions energy: -92.395 where: short stacking energy: -44.950 Base-Backbone interact. energy: -0.254 local terms energy: -66.855453 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -87.339450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.339450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.339450 (E_RNA) where: Base-Base interactions energy: -41.009 where: short stacking energy: -28.695 Base-Backbone interact. energy: -0.100 local terms energy: -48.050205 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -6.265 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: 3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -395.973744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.973744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.973744 (E_RNA) where: Base-Base interactions energy: -296.798 where: short stacking energy: -115.510 Base-Backbone interact. energy: -0.042 local terms energy: -99.347891 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -12.996 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: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -286.377595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.377595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.377595 (E_RNA) where: Base-Base interactions energy: -197.201 where: short stacking energy: -84.967 Base-Backbone interact. energy: -0.275 local terms energy: -88.902226 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -304.000260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.000260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.000260 (E_RNA) where: Base-Base interactions energy: -210.421 where: short stacking energy: -80.075 Base-Backbone interact. energy: -0.019 local terms energy: -93.560851 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -11.709 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -261.974773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.974773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.974773 (E_RNA) where: Base-Base interactions energy: -191.219 where: short stacking energy: -80.473 Base-Backbone interact. energy: -0.037 local terms energy: -71.213760 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -198.240670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.240670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.240670 (E_RNA) where: Base-Base interactions energy: -132.750 where: short stacking energy: -39.192 Base-Backbone interact. energy: -0.353 local terms energy: -65.796658 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -6.277 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: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -193.415267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.415267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.415267 (E_RNA) where: Base-Base interactions energy: -126.597 where: short stacking energy: -52.866 Base-Backbone interact. energy: -0.831 local terms energy: -65.987349 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -9.400 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -156.708762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.708762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.708762 (E_RNA) where: Base-Base interactions energy: -93.281 where: short stacking energy: -47.636 Base-Backbone interact. energy: -0.177 local terms energy: -63.250393 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -9.256 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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -86.895010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.895010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.895010 (E_RNA) where: Base-Base interactions energy: -28.360 where: short stacking energy: -28.360 Base-Backbone interact. energy: -0.252 local terms energy: -58.282630 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -393.904086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.904086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.904086 (E_RNA) where: Base-Base interactions energy: -293.397 where: short stacking energy: -115.010 Base-Backbone interact. energy: 0.053 local terms energy: -101.263044 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -17.070 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: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -285.182786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.182786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.182786 (E_RNA) where: Base-Base interactions energy: -198.508 where: short stacking energy: -95.709 Base-Backbone interact. energy: -0.423 local terms energy: -86.252006 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -277.944903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.944903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.944903 (E_RNA) where: Base-Base interactions energy: -189.774 where: short stacking energy: -75.647 Base-Backbone interact. energy: -1.073 local terms energy: -87.097187 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -17.223 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -213.411608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.411608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.411608 (E_RNA) where: Base-Base interactions energy: -138.900 where: short stacking energy: -49.702 Base-Backbone interact. energy: -2.040 local terms energy: -72.471966 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -9.369 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: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -258.258125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.258125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.258125 (E_RNA) where: Base-Base interactions energy: -185.245 where: short stacking energy: -68.347 Base-Backbone interact. energy: -0.302 local terms energy: -72.711403 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -10.281 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -218.153814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.153814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.153814 (E_RNA) where: Base-Base interactions energy: -139.992 where: short stacking energy: -61.674 Base-Backbone interact. energy: -0.848 local terms energy: -77.313851 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -158.472126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.472126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.472126 (E_RNA) where: Base-Base interactions energy: -87.983 where: short stacking energy: -48.266 Base-Backbone interact. energy: -0.229 local terms energy: -71.887986 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -94.943284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.943284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.943284 (E_RNA) where: Base-Base interactions energy: -49.803 where: short stacking energy: -27.132 Base-Backbone interact. energy: 1.471 local terms energy: -46.798424 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -2.785 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -397.134704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.134704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.134704 (E_RNA) where: Base-Base interactions energy: -292.503 where: short stacking energy: -113.687 Base-Backbone interact. energy: -0.013 local terms energy: -104.619452 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -291.884675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.884675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.884675 (E_RNA) where: Base-Base interactions energy: -202.568 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.009 local terms energy: -89.308169 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -21.973 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: 2 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -277.039231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.039231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.039231 (E_RNA) where: Base-Base interactions energy: -197.508 where: short stacking energy: -76.405 Base-Backbone interact. energy: -0.429 local terms energy: -79.101494 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -11.164 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: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -238.691823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.691823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.691823 (E_RNA) where: Base-Base interactions energy: -162.235 where: short stacking energy: -59.199 Base-Backbone interact. energy: -0.636 local terms energy: -76.148779 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -250.803397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.803397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.803397 (E_RNA) where: Base-Base interactions energy: -187.972 where: short stacking energy: -73.112 Base-Backbone interact. energy: -0.370 local terms energy: -62.461279 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -217.105101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.105101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.105101 (E_RNA) where: Base-Base interactions energy: -128.715 where: short stacking energy: -64.219 Base-Backbone interact. energy: -0.601 local terms energy: -87.788955 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -15.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -146.068447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.068447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.068447 (E_RNA) where: Base-Base interactions energy: -90.774 where: short stacking energy: -47.224 Base-Backbone interact. energy: -0.362 local terms energy: -54.932227 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -168.809691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.809691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.809691 (E_RNA) where: Base-Base interactions energy: -104.090 where: short stacking energy: -54.360 Base-Backbone interact. energy: 4.507 local terms energy: -73.649035 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -9.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -392.624776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.624776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.624776 (E_RNA) where: Base-Base interactions energy: -286.145 where: short stacking energy: -112.342 Base-Backbone interact. energy: -0.281 local terms energy: -106.198158 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -28.873 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: 4 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -293.830887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.830887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.830887 (E_RNA) where: Base-Base interactions energy: -211.192 where: short stacking energy: -93.434 Base-Backbone interact. energy: -0.273 local terms energy: -82.365156 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -267.471153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.471153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.471153 (E_RNA) where: Base-Base interactions energy: -181.811 where: short stacking energy: -80.817 Base-Backbone interact. energy: -0.223 local terms energy: -85.436445 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -243.815380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.815380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.815380 (E_RNA) where: Base-Base interactions energy: -174.668 where: short stacking energy: -60.205 Base-Backbone interact. energy: 0.860 local terms energy: -70.007390 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -7.024 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: 8 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -215.446776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.446776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.446776 (E_RNA) where: Base-Base interactions energy: -150.051 where: short stacking energy: -53.543 Base-Backbone interact. energy: -1.088 local terms energy: -64.367996 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -8.270 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -215.501221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.501221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.501221 (E_RNA) where: Base-Base interactions energy: -142.317 where: short stacking energy: -57.969 Base-Backbone interact. energy: -0.852 local terms energy: -72.332239 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -14.789 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -149.594270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.594270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.594270 (E_RNA) where: Base-Base interactions energy: -86.023 where: short stacking energy: -37.066 Base-Backbone interact. energy: -0.529 local terms energy: -63.042585 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -10.543 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -150.092792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.092792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.092792 (E_RNA) where: Base-Base interactions energy: -92.478 where: short stacking energy: -45.253 Base-Backbone interact. energy: 0.523 local terms energy: -58.138017 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -402.571318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.571318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.571318 (E_RNA) where: Base-Base interactions energy: -300.655 where: short stacking energy: -115.979 Base-Backbone interact. energy: 0.145 local terms energy: -102.061310 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -29.636 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: 4 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -305.702036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.702036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.702036 (E_RNA) where: Base-Base interactions energy: -213.686 where: short stacking energy: -93.166 Base-Backbone interact. energy: -0.143 local terms energy: -91.872852 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -23.916 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: 2 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -275.044851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.044851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.044851 (E_RNA) where: Base-Base interactions energy: -189.786 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.225 local terms energy: -85.033671 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -18.187 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: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -265.239457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.239457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.239457 (E_RNA) where: Base-Base interactions energy: -182.627 where: short stacking energy: -72.763 Base-Backbone interact. energy: -0.158 local terms energy: -82.454893 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -12.791 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: 5 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -212.978983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.978983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.978983 (E_RNA) where: Base-Base interactions energy: -136.885 where: short stacking energy: -62.466 Base-Backbone interact. energy: -0.408 local terms energy: -75.686322 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -221.017731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.017731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.017731 (E_RNA) where: Base-Base interactions energy: -153.612 where: short stacking energy: -57.399 Base-Backbone interact. energy: 2.279 local terms energy: -71.025219 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -11.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -152.386504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.386504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.386504 (E_RNA) where: Base-Base interactions energy: -96.940 where: short stacking energy: -42.547 Base-Backbone interact. energy: -0.350 local terms energy: -55.095772 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -129.184825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.184825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.184825 (E_RNA) where: Base-Base interactions energy: -75.251 where: short stacking energy: -34.885 Base-Backbone interact. energy: -0.453 local terms energy: -53.480888 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: 1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -390.655287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.655287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.655287 (E_RNA) where: Base-Base interactions energy: -292.271 where: short stacking energy: -115.659 Base-Backbone interact. energy: 1.978 local terms energy: -100.361704 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -27.838 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: 2 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -287.281653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.281653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.281653 (E_RNA) where: Base-Base interactions energy: -198.922 where: short stacking energy: -81.984 Base-Backbone interact. energy: -0.037 local terms energy: -88.322083 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -291.868214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.868214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.868214 (E_RNA) where: Base-Base interactions energy: -205.544 where: short stacking energy: -94.738 Base-Backbone interact. energy: -0.196 local terms energy: -86.127395 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -22.731 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: 6 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -267.859010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.859010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.859010 (E_RNA) where: Base-Base interactions energy: -188.967 where: short stacking energy: -73.957 Base-Backbone interact. energy: 0.008 local terms energy: -78.900231 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -209.026319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.026319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.026319 (E_RNA) where: Base-Base interactions energy: -124.696 where: short stacking energy: -59.923 Base-Backbone interact. energy: -0.135 local terms energy: -84.195046 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -212.525379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.525379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.525379 (E_RNA) where: Base-Base interactions energy: -149.072 where: short stacking energy: -52.505 Base-Backbone interact. energy: 0.604 local terms energy: -64.057545 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -147.689557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.689557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.689557 (E_RNA) where: Base-Base interactions energy: -84.587 where: short stacking energy: -39.719 Base-Backbone interact. energy: -0.730 local terms energy: -62.372365 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -0.118 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: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -126.160995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.160995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.160995 (E_RNA) where: Base-Base interactions energy: -76.679 where: short stacking energy: -34.441 Base-Backbone interact. energy: 0.445 local terms energy: -49.927565 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: 2.842 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: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -390.991782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.991782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.991782 (E_RNA) where: Base-Base interactions energy: -288.838 where: short stacking energy: -113.465 Base-Backbone interact. energy: -0.010 local terms energy: -104.045860 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -282.850942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.850942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.850942 (E_RNA) where: Base-Base interactions energy: -206.832 where: short stacking energy: -89.830 Base-Backbone interact. energy: -0.068 local terms energy: -75.951227 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -15.341 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: 6 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -276.357981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.357981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.357981 (E_RNA) where: Base-Base interactions energy: -191.005 where: short stacking energy: -72.521 Base-Backbone interact. energy: 0.195 local terms energy: -85.548407 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -267.059914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.059914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.059914 (E_RNA) where: Base-Base interactions energy: -180.767 where: short stacking energy: -76.215 Base-Backbone interact. energy: -0.738 local terms energy: -85.867270 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -219.071766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.071766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.071766 (E_RNA) where: Base-Base interactions energy: -144.436 where: short stacking energy: -62.800 Base-Backbone interact. energy: 0.713 local terms energy: -75.348613 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -8.699 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: 168 Temperature: 1.221429 Total energy: -211.050510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.050510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.050510 (E_RNA) where: Base-Base interactions energy: -133.525 where: short stacking energy: -57.484 Base-Backbone interact. energy: -2.328 local terms energy: -75.197406 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -148.911845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.911845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.911845 (E_RNA) where: Base-Base interactions energy: -92.923 where: short stacking energy: -38.212 Base-Backbone interact. energy: 1.269 local terms energy: -57.860533 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -6.866 flat angles P-C4'-P energy: -12.874 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: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -134.511607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.511607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.511607 (E_RNA) where: Base-Base interactions energy: -71.410 where: short stacking energy: -33.066 Base-Backbone interact. energy: -0.066 local terms energy: -64.164579 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -395.485811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.485811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.485811 (E_RNA) where: Base-Base interactions energy: -295.104 where: short stacking energy: -116.095 Base-Backbone interact. energy: -0.045 local terms energy: -100.909810 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -267.435598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.435598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.435598 (E_RNA) where: Base-Base interactions energy: -185.606 where: short stacking energy: -69.058 Base-Backbone interact. energy: 0.442 local terms energy: -82.271641 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -272.646163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.646163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.646163 (E_RNA) where: Base-Base interactions energy: -193.166 where: short stacking energy: -76.129 Base-Backbone interact. energy: -0.245 local terms energy: -79.234816 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -14.365 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: 4 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -261.156212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.156212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.156212 (E_RNA) where: Base-Base interactions energy: -180.996 where: short stacking energy: -71.241 Base-Backbone interact. energy: -0.737 local terms energy: -79.422851 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -10.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -220.682793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.682793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.682793 (E_RNA) where: Base-Base interactions energy: -152.577 where: short stacking energy: -66.126 Base-Backbone interact. energy: -0.242 local terms energy: -69.561651 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -10.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -210.274547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.274547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.274547 (E_RNA) where: Base-Base interactions energy: -137.956 where: short stacking energy: -57.174 Base-Backbone interact. energy: -0.801 local terms energy: -71.516838 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -9.572 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: 1 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -173.898925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.898925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.898925 (E_RNA) where: Base-Base interactions energy: -116.368 where: short stacking energy: -61.826 Base-Backbone interact. energy: -0.178 local terms energy: -59.801749 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -136.409148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.409148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.409148 (E_RNA) where: Base-Base interactions energy: -91.305 where: short stacking energy: -53.453 Base-Backbone interact. energy: -0.243 local terms energy: -44.861249 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -393.171166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.171166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.171166 (E_RNA) where: Base-Base interactions energy: -291.018 where: short stacking energy: -115.086 Base-Backbone interact. energy: -0.170 local terms energy: -103.206652 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -12.449 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: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -281.500716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.500716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.500716 (E_RNA) where: Base-Base interactions energy: -198.798 where: short stacking energy: -82.042 Base-Backbone interact. energy: -0.129 local terms energy: -82.701209 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -283.886668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.886668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.886668 (E_RNA) where: Base-Base interactions energy: -196.051 where: short stacking energy: -77.796 Base-Backbone interact. energy: -0.254 local terms energy: -87.580964 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -13.849 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: 4 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -267.369563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.369563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.369563 (E_RNA) where: Base-Base interactions energy: -190.207 where: short stacking energy: -72.421 Base-Backbone interact. energy: -0.061 local terms energy: -77.101556 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -20.274 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: 5 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -207.731066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.731066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.731066 (E_RNA) where: Base-Base interactions energy: -136.855 where: short stacking energy: -72.820 Base-Backbone interact. energy: -0.094 local terms energy: -70.782611 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -11.775 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: 8 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -209.198467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.198467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.198467 (E_RNA) where: Base-Base interactions energy: -144.540 where: short stacking energy: -54.052 Base-Backbone interact. energy: -0.816 local terms energy: -63.842447 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -8.219 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: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -154.581329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.581329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.581329 (E_RNA) where: Base-Base interactions energy: -90.241 where: short stacking energy: -53.116 Base-Backbone interact. energy: -1.320 local terms energy: -63.673485 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -118.806267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.806267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.806267 (E_RNA) where: Base-Base interactions energy: -65.080 where: short stacking energy: -24.138 Base-Backbone interact. energy: 0.192 local terms energy: -54.104372 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: 4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -404.462416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.462416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.462416 (E_RNA) where: Base-Base interactions energy: -308.086 where: short stacking energy: -117.253 Base-Backbone interact. energy: -0.005 local terms energy: -97.154913 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -293.435159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.435159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.435159 (E_RNA) where: Base-Base interactions energy: -199.497 where: short stacking energy: -82.723 Base-Backbone interact. energy: -0.125 local terms energy: -93.813204 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -283.683226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.683226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.683226 (E_RNA) where: Base-Base interactions energy: -199.241 where: short stacking energy: -82.485 Base-Backbone interact. energy: -0.048 local terms energy: -85.730951 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -256.301078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.301078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.301078 (E_RNA) where: Base-Base interactions energy: -178.858 where: short stacking energy: -73.005 Base-Backbone interact. energy: -0.071 local terms energy: -77.372251 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -16.362 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: 5 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -220.405528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.405528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.405528 (E_RNA) where: Base-Base interactions energy: -143.235 where: short stacking energy: -72.587 Base-Backbone interact. energy: 1.257 local terms energy: -78.426942 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -12.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -208.668706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.668706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.668706 (E_RNA) where: Base-Base interactions energy: -144.070 where: short stacking energy: -49.367 Base-Backbone interact. energy: -0.642 local terms energy: -63.956726 where: bonds (distance) C4'-P energy: -9.677 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -162.901696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.901696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.901696 (E_RNA) where: Base-Base interactions energy: -96.395 where: short stacking energy: -39.166 Base-Backbone interact. energy: -0.279 local terms energy: -66.228505 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -4.131 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: 171 Temperature: 1.350000 Total energy: -83.205255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.205255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.205255 (E_RNA) where: Base-Base interactions energy: -29.021 where: short stacking energy: -21.024 Base-Backbone interact. energy: -0.014 local terms energy: -54.170268 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: 6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -420.994917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.994917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.994917 (E_RNA) where: Base-Base interactions energy: -315.280 where: short stacking energy: -122.466 Base-Backbone interact. energy: -0.002 local terms energy: -106.008281 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -289.051807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.051807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.051807 (E_RNA) where: Base-Base interactions energy: -206.886 where: short stacking energy: -83.825 Base-Backbone interact. energy: -0.731 local terms energy: -81.434615 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -275.527945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.527945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.527945 (E_RNA) where: Base-Base interactions energy: -208.985 where: short stacking energy: -85.219 Base-Backbone interact. energy: -0.092 local terms energy: -66.669631 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -253.153215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.153215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.153215 (E_RNA) where: Base-Base interactions energy: -179.870 where: short stacking energy: -74.506 Base-Backbone interact. energy: -0.064 local terms energy: -73.219674 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -16.499 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -226.983999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.983999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.983999 (E_RNA) where: Base-Base interactions energy: -148.921 where: short stacking energy: -56.313 Base-Backbone interact. energy: -0.201 local terms energy: -77.862063 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -211.226936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.226936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.226936 (E_RNA) where: Base-Base interactions energy: -138.726 where: short stacking energy: -55.858 Base-Backbone interact. energy: 1.131 local terms energy: -73.631114 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -11.392 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -16.389 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: 1 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -178.093751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.093751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.093751 (E_RNA) where: Base-Base interactions energy: -104.898 where: short stacking energy: -62.484 Base-Backbone interact. energy: -0.116 local terms energy: -73.079231 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -86.176113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.176113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.176113 (E_RNA) where: Base-Base interactions energy: -41.234 where: short stacking energy: -26.418 Base-Backbone interact. energy: -0.402 local terms energy: -44.731267 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -6.752 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: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -420.165175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.165175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.165175 (E_RNA) where: Base-Base interactions energy: -315.930 where: short stacking energy: -117.343 Base-Backbone interact. energy: -0.042 local terms energy: -104.634780 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -283.672331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.672331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.672331 (E_RNA) where: Base-Base interactions energy: -201.697 where: short stacking energy: -82.192 Base-Backbone interact. energy: -0.262 local terms energy: -81.942672 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -282.595424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.595424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.595424 (E_RNA) where: Base-Base interactions energy: -201.842 where: short stacking energy: -84.921 Base-Backbone interact. energy: -0.183 local terms energy: -80.570711 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -19.554 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: 4 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -274.146447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.146447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.146447 (E_RNA) where: Base-Base interactions energy: -186.447 where: short stacking energy: -76.044 Base-Backbone interact. energy: -0.406 local terms energy: -87.735212 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -208.218200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.218200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.218200 (E_RNA) where: Base-Base interactions energy: -125.567 where: short stacking energy: -48.385 Base-Backbone interact. energy: -0.121 local terms energy: -83.087548 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -215.267633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.267633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.267633 (E_RNA) where: Base-Base interactions energy: -136.418 where: short stacking energy: -60.574 Base-Backbone interact. energy: -1.272 local terms energy: -77.577740 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -163.085069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.085069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.085069 (E_RNA) where: Base-Base interactions energy: -97.334 where: short stacking energy: -41.338 Base-Backbone interact. energy: -0.139 local terms energy: -65.612569 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -80.812330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.812330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.812330 (E_RNA) where: Base-Base interactions energy: -41.475 where: short stacking energy: -22.252 Base-Backbone interact. energy: -0.679 local terms energy: -38.658386 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -1.701 tors. eta vs tors. theta energy: 6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -425.741288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.741288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.741288 (E_RNA) where: Base-Base interactions energy: -320.209 where: short stacking energy: -122.491 Base-Backbone interact. energy: -0.000 local terms energy: -105.625168 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -290.120859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.120859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.120859 (E_RNA) where: Base-Base interactions energy: -198.608 where: short stacking energy: -84.785 Base-Backbone interact. energy: 1.339 local terms energy: -92.851974 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -290.111313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.111313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.111313 (E_RNA) where: Base-Base interactions energy: -197.028 where: short stacking energy: -83.563 Base-Backbone interact. energy: -0.009 local terms energy: -93.074207 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -19.546 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: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -282.995123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.995123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.995123 (E_RNA) where: Base-Base interactions energy: -196.025 where: short stacking energy: -78.587 Base-Backbone interact. energy: 0.450 local terms energy: -87.419635 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -19.098 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: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -233.061228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.061228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.061228 (E_RNA) where: Base-Base interactions energy: -155.761 where: short stacking energy: -66.163 Base-Backbone interact. energy: -0.859 local terms energy: -76.466443 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -11.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -215.473839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.473839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.473839 (E_RNA) where: Base-Base interactions energy: -129.244 where: short stacking energy: -63.363 Base-Backbone interact. energy: -0.183 local terms energy: -86.046985 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -193.899969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.899969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.899969 (E_RNA) where: Base-Base interactions energy: -124.352 where: short stacking energy: -63.556 Base-Backbone interact. energy: -0.891 local terms energy: -70.279171 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -79.762539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.762539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.762539 (E_RNA) where: Base-Base interactions energy: -33.609 where: short stacking energy: -25.244 Base-Backbone interact. energy: -0.444 local terms energy: -45.709308 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: 8.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -423.046138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.046138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.046138 (E_RNA) where: Base-Base interactions energy: -317.270 where: short stacking energy: -118.681 Base-Backbone interact. energy: -0.000 local terms energy: -105.776213 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -283.959119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.959119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.959119 (E_RNA) where: Base-Base interactions energy: -196.503 where: short stacking energy: -76.847 Base-Backbone interact. energy: -0.043 local terms energy: -87.498978 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -11.203 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: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -293.522560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.522560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.522560 (E_RNA) where: Base-Base interactions energy: -199.148 where: short stacking energy: -90.989 Base-Backbone interact. energy: -0.089 local terms energy: -94.846049 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -10.445 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -275.750745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.750745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.750745 (E_RNA) where: Base-Base interactions energy: -190.251 where: short stacking energy: -83.570 Base-Backbone interact. energy: -0.455 local terms energy: -85.044191 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -12.894 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -242.333427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.333427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.333427 (E_RNA) where: Base-Base interactions energy: -158.364 where: short stacking energy: -68.699 Base-Backbone interact. energy: -0.012 local terms energy: -84.280365 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -183.372953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.372953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.372953 (E_RNA) where: Base-Base interactions energy: -127.838 where: short stacking energy: -61.054 Base-Backbone interact. energy: 1.491 local terms energy: -58.996462 where: bonds (distance) C4'-P energy: -6.672 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -10.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -192.660215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.660215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.660215 (E_RNA) where: Base-Base interactions energy: -122.408 where: short stacking energy: -62.125 Base-Backbone interact. energy: -0.286 local terms energy: -69.966804 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -11.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -89.364890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.364890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.364890 (E_RNA) where: Base-Base interactions energy: -37.260 where: short stacking energy: -24.420 Base-Backbone interact. energy: -2.187 local terms energy: -49.917250 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -1.461 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -420.345018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.345018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.345018 (E_RNA) where: Base-Base interactions energy: -313.945 where: short stacking energy: -117.503 Base-Backbone interact. energy: -0.000 local terms energy: -106.399548 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -32.283 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: 6 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -278.661998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.661998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.661998 (E_RNA) where: Base-Base interactions energy: -186.345 where: short stacking energy: -77.191 Base-Backbone interact. energy: -0.134 local terms energy: -92.182957 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -18.684 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: 4 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -300.013300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.013300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.013300 (E_RNA) where: Base-Base interactions energy: -206.155 where: short stacking energy: -88.275 Base-Backbone interact. energy: -0.502 local terms energy: -93.356583 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -271.640385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.640385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.640385 (E_RNA) where: Base-Base interactions energy: -192.936 where: short stacking energy: -79.131 Base-Backbone interact. energy: -0.026 local terms energy: -78.678114 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -15.604 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: 8 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -225.517305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.517305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.517305 (E_RNA) where: Base-Base interactions energy: -153.146 where: short stacking energy: -79.255 Base-Backbone interact. energy: -0.253 local terms energy: -73.023938 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: 1.099 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -178.074193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.074193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.074193 (E_RNA) where: Base-Base interactions energy: -106.871 where: short stacking energy: -51.282 Base-Backbone interact. energy: -0.206 local terms energy: -70.997576 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -2.849 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: 5 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -197.857054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.857054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.857054 (E_RNA) where: Base-Base interactions energy: -123.866 where: short stacking energy: -58.199 Base-Backbone interact. energy: -0.678 local terms energy: -73.312408 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -11.008 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -96.947990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.947990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.947990 (E_RNA) where: Base-Base interactions energy: -42.523 where: short stacking energy: -38.161 Base-Backbone interact. energy: -0.353 local terms energy: -54.072055 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -420.447354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.447354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.447354 (E_RNA) where: Base-Base interactions energy: -313.304 where: short stacking energy: -117.862 Base-Backbone interact. energy: -0.000 local terms energy: -107.143252 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -294.251066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.251066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.251066 (E_RNA) where: Base-Base interactions energy: -195.341 where: short stacking energy: -71.462 Base-Backbone interact. energy: -1.015 local terms energy: -97.895405 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -276.079392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.079392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.079392 (E_RNA) where: Base-Base interactions energy: -192.414 where: short stacking energy: -74.873 Base-Backbone interact. energy: -0.014 local terms energy: -83.650872 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -14.547 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -256.567949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.567949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.567949 (E_RNA) where: Base-Base interactions energy: -184.905 where: short stacking energy: -74.342 Base-Backbone interact. energy: -1.617 local terms energy: -70.046576 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -11.861 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -202.947641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.947641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.947641 (E_RNA) where: Base-Base interactions energy: -143.599 where: short stacking energy: -50.744 Base-Backbone interact. energy: 4.544 local terms energy: -63.892983 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -4.697 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: 5 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -205.592298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.592298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.592298 (E_RNA) where: Base-Base interactions energy: -133.818 where: short stacking energy: -72.557 Base-Backbone interact. energy: -0.173 local terms energy: -71.601822 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -8.896 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: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -171.580169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.580169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.580169 (E_RNA) where: Base-Base interactions energy: -104.463 where: short stacking energy: -36.705 Base-Backbone interact. energy: 0.015 local terms energy: -68.234106 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -8.053 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: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -101.226414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.226414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.226414 (E_RNA) where: Base-Base interactions energy: -40.207 where: short stacking energy: -36.757 Base-Backbone interact. energy: 0.382 local terms energy: -62.687896 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -13.713 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: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -428.692856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.692856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.692856 (E_RNA) where: Base-Base interactions energy: -317.889 where: short stacking energy: -118.436 Base-Backbone interact. energy: -0.042 local terms energy: -110.761803 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -294.910407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.910407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.910407 (E_RNA) where: Base-Base interactions energy: -208.290 where: short stacking energy: -87.487 Base-Backbone interact. energy: -0.441 local terms energy: -86.179717 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -280.412319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.412319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.412319 (E_RNA) where: Base-Base interactions energy: -199.961 where: short stacking energy: -85.211 Base-Backbone interact. energy: 0.054 local terms energy: -80.505023 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -266.454991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.454991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.454991 (E_RNA) where: Base-Base interactions energy: -188.028 where: short stacking energy: -69.538 Base-Backbone interact. energy: -0.374 local terms energy: -78.052530 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -9.256 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: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -212.447501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.447501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.447501 (E_RNA) where: Base-Base interactions energy: -134.851 where: short stacking energy: -71.953 Base-Backbone interact. energy: -0.167 local terms energy: -77.429507 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -187.037111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.037111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.037111 (E_RNA) where: Base-Base interactions energy: -120.002 where: short stacking energy: -42.591 Base-Backbone interact. energy: -0.241 local terms energy: -67.308736 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -159.493861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.493861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.493861 (E_RNA) where: Base-Base interactions energy: -96.237 where: short stacking energy: -45.646 Base-Backbone interact. energy: -0.263 local terms energy: -65.102248 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -75.759481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.759481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.759481 (E_RNA) where: Base-Base interactions energy: -17.194 where: short stacking energy: -15.599 Base-Backbone interact. energy: 0.421 local terms energy: -59.404831 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: 1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -429.998236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.998236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.998236 (E_RNA) where: Base-Base interactions energy: -318.388 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.000 local terms energy: -111.609618 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -18.124 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: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -289.313643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.313643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.313643 (E_RNA) where: Base-Base interactions energy: -204.070 where: short stacking energy: -88.773 Base-Backbone interact. energy: -0.030 local terms energy: -85.213465 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -275.801290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.801290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.801290 (E_RNA) where: Base-Base interactions energy: -194.434 where: short stacking energy: -74.267 Base-Backbone interact. energy: -0.923 local terms energy: -80.443969 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -15.624 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: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -269.928689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.928689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.928689 (E_RNA) where: Base-Base interactions energy: -189.458 where: short stacking energy: -75.773 Base-Backbone interact. energy: -0.138 local terms energy: -80.332322 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -226.505557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.505557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.505557 (E_RNA) where: Base-Base interactions energy: -147.967 where: short stacking energy: -65.599 Base-Backbone interact. energy: -1.038 local terms energy: -78.617281 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -171.567217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.567217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.567217 (E_RNA) where: Base-Base interactions energy: -111.562 where: short stacking energy: -42.296 Base-Backbone interact. energy: 0.181 local terms energy: -60.186794 where: bonds (distance) C4'-P energy: -7.383 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -2.108 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: 1 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -183.323819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.323819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.323819 (E_RNA) where: Base-Base interactions energy: -126.202 where: short stacking energy: -42.785 Base-Backbone interact. energy: 0.130 local terms energy: -57.251568 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -74.216205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.216205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.216205 (E_RNA) where: Base-Base interactions energy: -21.903 where: short stacking energy: -21.903 Base-Backbone interact. energy: 0.795 local terms energy: -53.807254 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: 2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -429.754815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.754815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.754815 (E_RNA) where: Base-Base interactions energy: -319.131 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.001 local terms energy: -110.623076 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -32.963 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: 4 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -275.271432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.271432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.271432 (E_RNA) where: Base-Base interactions energy: -190.032 where: short stacking energy: -74.176 Base-Backbone interact. energy: -0.097 local terms energy: -85.503462 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -272.881126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.881126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.881126 (E_RNA) where: Base-Base interactions energy: -199.188 where: short stacking energy: -77.808 Base-Backbone interact. energy: -0.845 local terms energy: -72.847908 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -266.698775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.698775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.698775 (E_RNA) where: Base-Base interactions energy: -192.776 where: short stacking energy: -75.801 Base-Backbone interact. energy: 0.922 local terms energy: -76.166596 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -212.834969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.834969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.834969 (E_RNA) where: Base-Base interactions energy: -141.515 where: short stacking energy: -65.843 Base-Backbone interact. energy: 0.609 local terms energy: -73.878874 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -8.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -168.187103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.187103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.187103 (E_RNA) where: Base-Base interactions energy: -106.302 where: short stacking energy: -44.043 Base-Backbone interact. energy: 0.884 local terms energy: -63.259339 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -190.374013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.374013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.374013 (E_RNA) where: Base-Base interactions energy: -114.075 where: short stacking energy: -59.602 Base-Backbone interact. energy: -0.251 local terms energy: -76.069736 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -94.379070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.379070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.379070 (E_RNA) where: Base-Base interactions energy: -37.021 where: short stacking energy: -31.468 Base-Backbone interact. energy: -0.313 local terms energy: -57.044547 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -7.683 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: 181 Temperature: 0.900000 Total energy: -420.468031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.468031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.468031 (E_RNA) where: Base-Base interactions energy: -313.472 where: short stacking energy: -120.493 Base-Backbone interact. energy: -0.000 local terms energy: -106.995600 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -32.427 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: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -279.201945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.201945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.201945 (E_RNA) where: Base-Base interactions energy: -196.804 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.149 local terms energy: -82.308313 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -278.801776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.801776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.801776 (E_RNA) where: Base-Base interactions energy: -194.102 where: short stacking energy: -73.473 Base-Backbone interact. energy: -1.053 local terms energy: -83.646278 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -13.374 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: 6 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -252.073997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.073997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.073997 (E_RNA) where: Base-Base interactions energy: -173.138 where: short stacking energy: -65.423 Base-Backbone interact. energy: 1.735 local terms energy: -80.671194 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -7.878 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: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -216.198415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.198415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.198415 (E_RNA) where: Base-Base interactions energy: -141.783 where: short stacking energy: -54.753 Base-Backbone interact. energy: 0.487 local terms energy: -78.194064 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -194.955224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.955224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.955224 (E_RNA) where: Base-Base interactions energy: -141.892 where: short stacking energy: -55.077 Base-Backbone interact. energy: -0.069 local terms energy: -53.888219 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -205.506787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.506787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.506787 (E_RNA) where: Base-Base interactions energy: -133.918 where: short stacking energy: -66.721 Base-Backbone interact. energy: -0.011 local terms energy: -72.873663 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -9.901 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: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -89.165105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.165105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.165105 (E_RNA) where: Base-Base interactions energy: -30.221 where: short stacking energy: -28.926 Base-Backbone interact. energy: -0.726 local terms energy: -58.217508 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: 3.164 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -435.275966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.275966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.275966 (E_RNA) where: Base-Base interactions energy: -322.590 where: short stacking energy: -121.869 Base-Backbone interact. energy: -0.486 local terms energy: -112.200493 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -33.096 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: 4 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -289.107083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.107083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.107083 (E_RNA) where: Base-Base interactions energy: -199.105 where: short stacking energy: -77.449 Base-Backbone interact. energy: -0.164 local terms energy: -89.838324 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -266.757133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.757133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.757133 (E_RNA) where: Base-Base interactions energy: -187.146 where: short stacking energy: -68.004 Base-Backbone interact. energy: -0.443 local terms energy: -79.168854 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -267.556674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.556674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.556674 (E_RNA) where: Base-Base interactions energy: -189.367 where: short stacking energy: -74.013 Base-Backbone interact. energy: 1.351 local terms energy: -79.539971 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -200.921679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.921679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.921679 (E_RNA) where: Base-Base interactions energy: -135.989 where: short stacking energy: -53.390 Base-Backbone interact. energy: -0.088 local terms energy: -65.516976 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -14.667 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: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -206.957036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.957036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.957036 (E_RNA) where: Base-Base interactions energy: -137.832 where: short stacking energy: -57.657 Base-Backbone interact. energy: -0.148 local terms energy: -70.341768 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -192.091404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.091404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.091404 (E_RNA) where: Base-Base interactions energy: -121.668 where: short stacking energy: -50.402 Base-Backbone interact. energy: -0.608 local terms energy: -69.816213 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -88.134230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.134230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.134230 (E_RNA) where: Base-Base interactions energy: -34.837 where: short stacking energy: -12.796 Base-Backbone interact. energy: -0.953 local terms energy: -52.343788 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: 3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -431.035926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.035926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.035926 (E_RNA) where: Base-Base interactions energy: -323.248 where: short stacking energy: -122.476 Base-Backbone interact. energy: -0.041 local terms energy: -107.746764 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -269.044779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.044779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.044779 (E_RNA) where: Base-Base interactions energy: -194.310 where: short stacking energy: -72.525 Base-Backbone interact. energy: -0.206 local terms energy: -74.929146 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -11.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -264.937054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.937054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.937054 (E_RNA) where: Base-Base interactions energy: -191.663 where: short stacking energy: -83.192 Base-Backbone interact. energy: -1.145 local terms energy: -72.786129 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -14.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -265.025617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.025617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.025617 (E_RNA) where: Base-Base interactions energy: -186.713 where: short stacking energy: -75.792 Base-Backbone interact. energy: -0.028 local terms energy: -78.284880 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -4.294 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -201.316490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.316490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.316490 (E_RNA) where: Base-Base interactions energy: -128.194 where: short stacking energy: -55.050 Base-Backbone interact. energy: -0.510 local terms energy: -75.685466 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -212.603644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.603644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.603644 (E_RNA) where: Base-Base interactions energy: -138.026 where: short stacking energy: -66.512 Base-Backbone interact. energy: -0.487 local terms energy: -74.090840 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -167.848866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.848866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.848866 (E_RNA) where: Base-Base interactions energy: -102.716 where: short stacking energy: -44.390 Base-Backbone interact. energy: -0.693 local terms energy: -64.440488 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -9.286 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -107.859921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.859921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.859921 (E_RNA) where: Base-Base interactions energy: -49.339 where: short stacking energy: -34.012 Base-Backbone interact. energy: -0.312 local terms energy: -58.209398 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -16.922 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -428.496543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.496543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.496543 (E_RNA) where: Base-Base interactions energy: -317.073 where: short stacking energy: -119.444 Base-Backbone interact. energy: -0.001 local terms energy: -111.422982 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -32.588 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: 184 Temperature: 0.964286 Total energy: -292.256440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.256440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.256440 (E_RNA) where: Base-Base interactions energy: -202.923 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.028 local terms energy: -89.306225 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -15.286 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: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -279.042542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.042542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.042542 (E_RNA) where: Base-Base interactions energy: -196.065 where: short stacking energy: -82.004 Base-Backbone interact. energy: -0.646 local terms energy: -82.331576 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -18.354 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: 4 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -279.425474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.425474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.425474 (E_RNA) where: Base-Base interactions energy: -202.093 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.802 local terms energy: -77.633862 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -218.502354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.502354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.502354 (E_RNA) where: Base-Base interactions energy: -134.172 where: short stacking energy: -56.005 Base-Backbone interact. energy: -0.056 local terms energy: -85.406551 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -197.111633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.111633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.111633 (E_RNA) where: Base-Base interactions energy: -129.898 where: short stacking energy: -57.068 Base-Backbone interact. energy: -0.682 local terms energy: -66.532211 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -7.851 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: 1 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -187.027717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.027717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.027717 (E_RNA) where: Base-Base interactions energy: -121.202 where: short stacking energy: -54.796 Base-Backbone interact. energy: -0.503 local terms energy: -65.323118 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -122.270271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.270271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.270271 (E_RNA) where: Base-Base interactions energy: -69.733 where: short stacking energy: -46.059 Base-Backbone interact. energy: -0.114 local terms energy: -52.624681 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -2.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -427.732785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.732785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.732785 (E_RNA) where: Base-Base interactions energy: -314.853 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.000 local terms energy: -112.879259 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -31.714 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: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -279.133525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.133525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.133525 (E_RNA) where: Base-Base interactions energy: -202.017 where: short stacking energy: -78.716 Base-Backbone interact. energy: -0.444 local terms energy: -76.672702 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -13.415 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: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -293.352272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.352272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.352272 (E_RNA) where: Base-Base interactions energy: -205.657 where: short stacking energy: -81.832 Base-Backbone interact. energy: 2.161 local terms energy: -89.856785 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -265.176586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.176586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.176586 (E_RNA) where: Base-Base interactions energy: -183.487 where: short stacking energy: -69.615 Base-Backbone interact. energy: -0.203 local terms energy: -81.487208 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -15.498 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: 5 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -229.230568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.230568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.230568 (E_RNA) where: Base-Base interactions energy: -148.898 where: short stacking energy: -63.258 Base-Backbone interact. energy: 0.289 local terms energy: -80.621342 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -14.049 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: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -164.829931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.829931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.829931 (E_RNA) where: Base-Base interactions energy: -99.707 where: short stacking energy: -50.686 Base-Backbone interact. energy: 2.925 local terms energy: -68.052479 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -195.333108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.333108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.333108 (E_RNA) where: Base-Base interactions energy: -131.062 where: short stacking energy: -55.517 Base-Backbone interact. energy: -0.360 local terms energy: -63.911306 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -10.613 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -106.249110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.249110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.249110 (E_RNA) where: Base-Base interactions energy: -64.244 where: short stacking energy: -30.397 Base-Backbone interact. energy: -0.339 local terms energy: -41.666391 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -3.505 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: 0.937 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: 186 Temperature: 0.900000 Total energy: -418.483084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.483084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.483084 (E_RNA) where: Base-Base interactions energy: -306.455 where: short stacking energy: -117.677 Base-Backbone interact. energy: -0.486 local terms energy: -111.542730 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -275.802889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.802889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.802889 (E_RNA) where: Base-Base interactions energy: -191.472 where: short stacking energy: -75.601 Base-Backbone interact. energy: -1.200 local terms energy: -83.130427 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -276.783558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.783558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.783558 (E_RNA) where: Base-Base interactions energy: -203.607 where: short stacking energy: -82.127 Base-Backbone interact. energy: -0.099 local terms energy: -73.078137 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -14.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -275.763175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.763175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.763175 (E_RNA) where: Base-Base interactions energy: -198.498 where: short stacking energy: -81.437 Base-Backbone interact. energy: -0.622 local terms energy: -76.642889 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -219.680042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.680042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.680042 (E_RNA) where: Base-Base interactions energy: -139.867 where: short stacking energy: -61.628 Base-Backbone interact. energy: 0.095 local terms energy: -79.908138 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -14.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -171.095692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.095692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.095692 (E_RNA) where: Base-Base interactions energy: -97.888 where: short stacking energy: -49.081 Base-Backbone interact. energy: -0.272 local terms energy: -73.094325 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -202.099204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.099204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.099204 (E_RNA) where: Base-Base interactions energy: -127.841 where: short stacking energy: -56.356 Base-Backbone interact. energy: -0.467 local terms energy: -74.097032 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -9.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -78.902130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.902130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.902130 (E_RNA) where: Base-Base interactions energy: -33.731 where: short stacking energy: -17.462 Base-Backbone interact. energy: -0.208 local terms energy: -44.963022 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: 8.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -423.426011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.426011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.426011 (E_RNA) where: Base-Base interactions energy: -319.274 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.000 local terms energy: -104.151179 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -32.680 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: 6 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -294.252129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.252129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.252129 (E_RNA) where: Base-Base interactions energy: -202.871 where: short stacking energy: -92.690 Base-Backbone interact. energy: -0.771 local terms energy: -90.610351 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -283.177375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.177375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.177375 (E_RNA) where: Base-Base interactions energy: -196.845 where: short stacking energy: -75.469 Base-Backbone interact. energy: -0.343 local terms energy: -85.990021 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -236.597604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.597604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.597604 (E_RNA) where: Base-Base interactions energy: -156.756 where: short stacking energy: -59.212 Base-Backbone interact. energy: 0.909 local terms energy: -80.750123 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -270.228156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.228156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.228156 (E_RNA) where: Base-Base interactions energy: -189.617 where: short stacking energy: -79.581 Base-Backbone interact. energy: -0.218 local terms energy: -80.392633 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -197.596336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.596336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.596336 (E_RNA) where: Base-Base interactions energy: -122.214 where: short stacking energy: -56.013 Base-Backbone interact. energy: -2.043 local terms energy: -73.339295 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -9.804 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: 1 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -168.269328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.269328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.269328 (E_RNA) where: Base-Base interactions energy: -101.388 where: short stacking energy: -44.480 Base-Backbone interact. energy: -0.487 local terms energy: -66.394125 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -82.705179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.705179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.705179 (E_RNA) where: Base-Base interactions energy: -34.396 where: short stacking energy: -19.597 Base-Backbone interact. energy: -0.214 local terms energy: -48.095253 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -11.393 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -426.383316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.383316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.383316 (E_RNA) where: Base-Base interactions energy: -323.641 where: short stacking energy: -124.017 Base-Backbone interact. energy: -0.000 local terms energy: -102.742329 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -278.759949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.759949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.759949 (E_RNA) where: Base-Base interactions energy: -187.664 where: short stacking energy: -72.838 Base-Backbone interact. energy: -0.248 local terms energy: -90.847568 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -273.548430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.548430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.548430 (E_RNA) where: Base-Base interactions energy: -188.304 where: short stacking energy: -65.970 Base-Backbone interact. energy: -2.148 local terms energy: -83.096989 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -242.250477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.250477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.250477 (E_RNA) where: Base-Base interactions energy: -165.207 where: short stacking energy: -66.215 Base-Backbone interact. energy: -0.470 local terms energy: -76.574074 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -14.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -278.325991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.325991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.325991 (E_RNA) where: Base-Base interactions energy: -199.974 where: short stacking energy: -78.143 Base-Backbone interact. energy: -0.110 local terms energy: -78.241175 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -19.532 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: 8 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -199.950019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.950019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.950019 (E_RNA) where: Base-Base interactions energy: -127.062 where: short stacking energy: -55.275 Base-Backbone interact. energy: -0.468 local terms energy: -72.420092 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -10.267 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: 1 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -165.800387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.800387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.800387 (E_RNA) where: Base-Base interactions energy: -104.092 where: short stacking energy: -51.576 Base-Backbone interact. energy: -0.274 local terms energy: -61.434062 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -5.949 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: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -92.163857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.163857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.163857 (E_RNA) where: Base-Base interactions energy: -37.554 where: short stacking energy: -29.637 Base-Backbone interact. energy: -1.078 local terms energy: -53.531846 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: 3.556 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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -421.850818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.850818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.850818 (E_RNA) where: Base-Base interactions energy: -319.792 where: short stacking energy: -121.634 Base-Backbone interact. energy: -0.001 local terms energy: -102.057390 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -30.838 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: 2 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -266.450036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.450036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.450036 (E_RNA) where: Base-Base interactions energy: -192.387 where: short stacking energy: -66.365 Base-Backbone interact. energy: -1.177 local terms energy: -72.886749 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -277.291330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.291330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.291330 (E_RNA) where: Base-Base interactions energy: -193.455 where: short stacking energy: -75.325 Base-Backbone interact. energy: 0.766 local terms energy: -84.601971 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -15.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -284.039353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.039353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.039353 (E_RNA) where: Base-Base interactions energy: -197.316 where: short stacking energy: -79.683 Base-Backbone interact. energy: -0.436 local terms energy: -86.287551 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -18.320 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: 5 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -228.489208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.489208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.489208 (E_RNA) where: Base-Base interactions energy: -153.450 where: short stacking energy: -74.837 Base-Backbone interact. energy: -0.368 local terms energy: -74.671578 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -209.345728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.345728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.345728 (E_RNA) where: Base-Base interactions energy: -136.459 where: short stacking energy: -68.195 Base-Backbone interact. energy: -0.042 local terms energy: -72.844541 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -166.803415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.803415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.803415 (E_RNA) where: Base-Base interactions energy: -97.518 where: short stacking energy: -48.721 Base-Backbone interact. energy: -0.397 local terms energy: -68.888262 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -5.059 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: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -88.253164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.253164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.253164 (E_RNA) where: Base-Base interactions energy: -31.853 where: short stacking energy: -27.993 Base-Backbone interact. energy: 1.600 local terms energy: -58.000597 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: 3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -426.474260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.474260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.474260 (E_RNA) where: Base-Base interactions energy: -317.195 where: short stacking energy: -119.823 Base-Backbone interact. energy: -0.168 local terms energy: -109.111518 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -284.283978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.283978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.283978 (E_RNA) where: Base-Base interactions energy: -202.956 where: short stacking energy: -76.507 Base-Backbone interact. energy: -1.724 local terms energy: -79.603541 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -288.505641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.505641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.505641 (E_RNA) where: Base-Base interactions energy: -200.229 where: short stacking energy: -86.786 Base-Backbone interact. energy: -0.382 local terms energy: -87.894875 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -20.118 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: 4 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -266.312718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.312718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.312718 (E_RNA) where: Base-Base interactions energy: -183.634 where: short stacking energy: -73.321 Base-Backbone interact. energy: -0.038 local terms energy: -82.641323 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -10.999 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -218.332440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.332440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.332440 (E_RNA) where: Base-Base interactions energy: -135.283 where: short stacking energy: -69.171 Base-Backbone interact. energy: -1.048 local terms energy: -82.001138 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -231.671390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.671390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.671390 (E_RNA) where: Base-Base interactions energy: -161.604 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.640 local terms energy: -69.428115 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -9.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -144.151393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.151393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.151393 (E_RNA) where: Base-Base interactions energy: -86.415 where: short stacking energy: -42.689 Base-Backbone interact. energy: -0.338 local terms energy: -58.297739 where: bonds (distance) C4'-P energy: -8.791 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -91.289988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.289988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.289988 (E_RNA) where: Base-Base interactions energy: -40.942 where: short stacking energy: -34.723 Base-Backbone interact. energy: 2.800 local terms energy: -54.156266 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -2.026 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -434.115238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.115238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.115238 (E_RNA) where: Base-Base interactions energy: -322.691 where: short stacking energy: -121.396 Base-Backbone interact. energy: -0.000 local terms energy: -111.424158 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -288.615242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.615242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.615242 (E_RNA) where: Base-Base interactions energy: -199.684 where: short stacking energy: -82.483 Base-Backbone interact. energy: 0.420 local terms energy: -89.351654 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -276.882168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.882168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.882168 (E_RNA) where: Base-Base interactions energy: -193.529 where: short stacking energy: -70.102 Base-Backbone interact. energy: -0.414 local terms energy: -82.938751 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -13.480 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: 4 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -277.406012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.406012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.406012 (E_RNA) where: Base-Base interactions energy: -191.444 where: short stacking energy: -79.183 Base-Backbone interact. energy: -0.808 local terms energy: -85.154211 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -3.846 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -233.887301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.887301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.887301 (E_RNA) where: Base-Base interactions energy: -145.470 where: short stacking energy: -66.165 Base-Backbone interact. energy: -0.442 local terms energy: -87.975653 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -12.849 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: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -222.688762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.688762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.688762 (E_RNA) where: Base-Base interactions energy: -143.171 where: short stacking energy: -66.864 Base-Backbone interact. energy: -0.662 local terms energy: -78.855612 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -146.663191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.663191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.663191 (E_RNA) where: Base-Base interactions energy: -82.396 where: short stacking energy: -42.048 Base-Backbone interact. energy: -0.158 local terms energy: -64.109583 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -87.269152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.269152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.269152 (E_RNA) where: Base-Base interactions energy: -26.665 where: short stacking energy: -22.306 Base-Backbone interact. energy: -1.066 local terms energy: -59.538375 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: 4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -433.983777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.983777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.983777 (E_RNA) where: Base-Base interactions energy: -323.529 where: short stacking energy: -122.857 Base-Backbone interact. energy: -0.238 local terms energy: -110.216139 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -32.296 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: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -286.092952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.092952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.092952 (E_RNA) where: Base-Base interactions energy: -196.238 where: short stacking energy: -76.310 Base-Backbone interact. energy: -0.082 local terms energy: -89.773179 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -288.752877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.752877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.752877 (E_RNA) where: Base-Base interactions energy: -198.227 where: short stacking energy: -82.689 Base-Backbone interact. energy: -0.096 local terms energy: -90.897162 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -269.832786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.832786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.832786 (E_RNA) where: Base-Base interactions energy: -185.411 where: short stacking energy: -77.962 Base-Backbone interact. energy: -0.283 local terms energy: -84.138474 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -232.967021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.967021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.967021 (E_RNA) where: Base-Base interactions energy: -146.475 where: short stacking energy: -66.221 Base-Backbone interact. energy: -0.218 local terms energy: -86.274008 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -236.585112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.585112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.585112 (E_RNA) where: Base-Base interactions energy: -154.468 where: short stacking energy: -69.780 Base-Backbone interact. energy: -1.371 local terms energy: -80.745928 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -156.363173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.363173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.363173 (E_RNA) where: Base-Base interactions energy: -85.003 where: short stacking energy: -45.763 Base-Backbone interact. energy: -0.300 local terms energy: -71.060321 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -90.073428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.073428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.073428 (E_RNA) where: Base-Base interactions energy: -32.924 where: short stacking energy: -16.481 Base-Backbone interact. energy: -0.509 local terms energy: -57.425587 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -9.235 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: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -430.793746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.793746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.793746 (E_RNA) where: Base-Base interactions energy: -318.280 where: short stacking energy: -114.979 Base-Backbone interact. energy: -0.041 local terms energy: -112.472692 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -32.353 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: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -279.491474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.491474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.491474 (E_RNA) where: Base-Base interactions energy: -195.114 where: short stacking energy: -80.105 Base-Backbone interact. energy: 0.793 local terms energy: -85.170483 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -283.197497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.197497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.197497 (E_RNA) where: Base-Base interactions energy: -191.075 where: short stacking energy: -77.071 Base-Backbone interact. energy: -0.307 local terms energy: -91.960529 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -222.136864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.136864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.136864 (E_RNA) where: Base-Base interactions energy: -147.057 where: short stacking energy: -63.609 Base-Backbone interact. energy: -0.392 local terms energy: -74.688200 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -13.513 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: 2 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -275.248915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.248915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.248915 (E_RNA) where: Base-Base interactions energy: -189.693 where: short stacking energy: -80.609 Base-Backbone interact. energy: -1.083 local terms energy: -84.472364 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -217.707604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.707604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.707604 (E_RNA) where: Base-Base interactions energy: -155.208 where: short stacking energy: -58.902 Base-Backbone interact. energy: 0.927 local terms energy: -63.426044 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -10.791 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -147.986715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.986715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.986715 (E_RNA) where: Base-Base interactions energy: -84.105 where: short stacking energy: -47.669 Base-Backbone interact. energy: 0.607 local terms energy: -64.488881 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -8.109 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -109.407060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.407060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.407060 (E_RNA) where: Base-Base interactions energy: -52.367 where: short stacking energy: -43.392 Base-Backbone interact. energy: -0.266 local terms energy: -58.281234 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -1.566 tors. eta vs tors. theta energy: -2.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -425.299125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.299125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.299125 (E_RNA) where: Base-Base interactions energy: -320.393 where: short stacking energy: -124.362 Base-Backbone interact. energy: -0.042 local terms energy: -104.864308 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -276.156814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.156814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.156814 (E_RNA) where: Base-Base interactions energy: -187.444 where: short stacking energy: -67.879 Base-Backbone interact. energy: -1.906 local terms energy: -86.806528 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -13.718 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: 4 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -296.787092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.787092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.787092 (E_RNA) where: Base-Base interactions energy: -194.078 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.023 local terms energy: -102.686487 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -220.235979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.235979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.235979 (E_RNA) where: Base-Base interactions energy: -146.719 where: short stacking energy: -53.554 Base-Backbone interact. energy: 0.212 local terms energy: -74.500627 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -263.001194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.001194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.001194 (E_RNA) where: Base-Base interactions energy: -195.325 where: short stacking energy: -68.022 Base-Backbone interact. energy: -0.863 local terms energy: -66.813592 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -227.066185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.066185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.066185 (E_RNA) where: Base-Base interactions energy: -155.976 where: short stacking energy: -70.482 Base-Backbone interact. energy: -1.659 local terms energy: -69.430990 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -10.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -127.046263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.046263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.046263 (E_RNA) where: Base-Base interactions energy: -58.462 where: short stacking energy: -44.705 Base-Backbone interact. energy: 1.804 local terms energy: -70.388169 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -146.386519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.386519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.386519 (E_RNA) where: Base-Base interactions energy: -87.811 where: short stacking energy: -43.364 Base-Backbone interact. energy: -0.097 local terms energy: -58.478988 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -11.821 flat angles P-C4'-P energy: -11.975 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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -421.067555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.067555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.067555 (E_RNA) where: Base-Base interactions energy: -315.355 where: short stacking energy: -118.701 Base-Backbone interact. energy: -0.000 local terms energy: -105.712279 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -12.866 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: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -298.208473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.208473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.208473 (E_RNA) where: Base-Base interactions energy: -202.860 where: short stacking energy: -83.237 Base-Backbone interact. energy: 1.015 local terms energy: -96.363057 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -262.968542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.968542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.968542 (E_RNA) where: Base-Base interactions energy: -183.700 where: short stacking energy: -82.286 Base-Backbone interact. energy: -0.636 local terms energy: -78.632048 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -247.562942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.562942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.562942 (E_RNA) where: Base-Base interactions energy: -175.835 where: short stacking energy: -68.993 Base-Backbone interact. energy: -0.433 local terms energy: -71.295075 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -12.824 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: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -234.158056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.158056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.158056 (E_RNA) where: Base-Base interactions energy: -156.567 where: short stacking energy: -71.196 Base-Backbone interact. energy: -0.516 local terms energy: -77.074426 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -17.381 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: 5 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -261.126680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.126680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.126680 (E_RNA) where: Base-Base interactions energy: -181.120 where: short stacking energy: -69.272 Base-Backbone interact. energy: -0.214 local terms energy: -79.792226 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -17.897 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -103.254694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.254694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.254694 (E_RNA) where: Base-Base interactions energy: -51.036 where: short stacking energy: -41.246 Base-Backbone interact. energy: -0.348 local terms energy: -51.870949 where: bonds (distance) C4'-P energy: -8.709 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -8.181 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: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -140.873218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.873218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.873218 (E_RNA) where: Base-Base interactions energy: -75.433 where: short stacking energy: -41.784 Base-Backbone interact. energy: -0.393 local terms energy: -65.048135 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -2.224 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -425.151774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.151774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.151774 (E_RNA) where: Base-Base interactions energy: -318.542 where: short stacking energy: -121.850 Base-Backbone interact. energy: -0.000 local terms energy: -106.609471 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -311.702558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.702558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.702558 (E_RNA) where: Base-Base interactions energy: -215.576 where: short stacking energy: -87.382 Base-Backbone interact. energy: -0.205 local terms energy: -95.921566 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -268.657080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.657080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.657080 (E_RNA) where: Base-Base interactions energy: -186.213 where: short stacking energy: -78.845 Base-Backbone interact. energy: 0.035 local terms energy: -82.505482 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -256.720661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.720661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.720661 (E_RNA) where: Base-Base interactions energy: -184.164 where: short stacking energy: -60.626 Base-Backbone interact. energy: -0.856 local terms energy: -71.701003 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -249.146483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.146483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.146483 (E_RNA) where: Base-Base interactions energy: -175.151 where: short stacking energy: -73.473 Base-Backbone interact. energy: -0.901 local terms energy: -73.094794 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -6.612 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -20.044 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: 8 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -229.113069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.113069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.113069 (E_RNA) where: Base-Base interactions energy: -160.646 where: short stacking energy: -64.231 Base-Backbone interact. energy: -0.014 local terms energy: -68.983040 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -141.024149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.024149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.024149 (E_RNA) where: Base-Base interactions energy: -86.997 where: short stacking energy: -46.463 Base-Backbone interact. energy: -0.446 local terms energy: -53.581183 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -0.213 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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -93.374364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.374364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.374364 (E_RNA) where: Base-Base interactions energy: -47.194 where: short stacking energy: -33.901 Base-Backbone interact. energy: 1.692 local terms energy: -47.871854 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -4.405 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: 4.001 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -432.065641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.065641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.065641 (E_RNA) where: Base-Base interactions energy: -322.077 where: short stacking energy: -123.976 Base-Backbone interact. energy: -0.278 local terms energy: -109.710894 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -293.903807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.903807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.903807 (E_RNA) where: Base-Base interactions energy: -204.452 where: short stacking energy: -73.154 Base-Backbone interact. energy: -0.796 local terms energy: -88.655055 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -290.727783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.727783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.727783 (E_RNA) where: Base-Base interactions energy: -206.163 where: short stacking energy: -75.719 Base-Backbone interact. energy: -0.338 local terms energy: -84.227152 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -254.323624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.323624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.323624 (E_RNA) where: Base-Base interactions energy: -188.071 where: short stacking energy: -58.909 Base-Backbone interact. energy: -0.467 local terms energy: -65.786378 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -223.284045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.284045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.284045 (E_RNA) where: Base-Base interactions energy: -153.093 where: short stacking energy: -59.758 Base-Backbone interact. energy: -1.745 local terms energy: -68.446158 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -7.712 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: 8 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -209.682725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.682725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.682725 (E_RNA) where: Base-Base interactions energy: -127.651 where: short stacking energy: -57.660 Base-Backbone interact. energy: 0.226 local terms energy: -83.273319 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -151.308483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.308483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.308483 (E_RNA) where: Base-Base interactions energy: -82.969 where: short stacking energy: -45.528 Base-Backbone interact. energy: -0.011 local terms energy: -68.451620 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -10.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -93.303948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.303948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.303948 (E_RNA) where: Base-Base interactions energy: -41.186 where: short stacking energy: -37.822 Base-Backbone interact. energy: -0.526 local terms energy: -53.739289 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -1.671 tors. eta vs tors. theta energy: 2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -434.961116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.961116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.961116 (E_RNA) where: Base-Base interactions energy: -320.316 where: short stacking energy: -121.893 Base-Backbone interact. energy: -0.239 local terms energy: -114.405644 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -17.216 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: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -297.154659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.154659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.154659 (E_RNA) where: Base-Base interactions energy: -203.917 where: short stacking energy: -83.513 Base-Backbone interact. energy: -0.858 local terms energy: -92.379752 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -295.175446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.175446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.175446 (E_RNA) where: Base-Base interactions energy: -209.143 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.199 local terms energy: -85.834306 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -13.278 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: 2 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -230.960649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.960649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.960649 (E_RNA) where: Base-Base interactions energy: -170.936 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.011 local terms energy: -60.013093 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -9.256 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -6.089 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: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -229.412222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.412222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.412222 (E_RNA) where: Base-Base interactions energy: -151.375 where: short stacking energy: -53.836 Base-Backbone interact. energy: -0.605 local terms energy: -77.432072 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -159.268418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.268418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.268418 (E_RNA) where: Base-Base interactions energy: -91.114 where: short stacking energy: -36.670 Base-Backbone interact. energy: 0.910 local terms energy: -69.344422 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -159.231095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.231095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.231095 (E_RNA) where: Base-Base interactions energy: -92.066 where: short stacking energy: -53.167 Base-Backbone interact. energy: -0.480 local terms energy: -66.684956 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -13.792 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: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -88.829130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.829130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.829130 (E_RNA) where: Base-Base interactions energy: -41.626 where: short stacking energy: -41.947 Base-Backbone interact. energy: -0.426 local terms energy: -48.833316 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -6.411 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: 4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -430.512338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.512338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.512338 (E_RNA) where: Base-Base interactions energy: -322.339 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.212 local terms energy: -107.961321 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -32.266 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: 199 Temperature: 0.964286 Total energy: -306.519707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.519707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.519707 (E_RNA) where: Base-Base interactions energy: -210.238 where: short stacking energy: -87.334 Base-Backbone interact. energy: -0.140 local terms energy: -96.141797 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -280.022900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.022900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.022900 (E_RNA) where: Base-Base interactions energy: -194.128 where: short stacking energy: -83.607 Base-Backbone interact. energy: -0.488 local terms energy: -85.406528 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -16.410 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: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -246.189930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.189930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.189930 (E_RNA) where: Base-Base interactions energy: -175.157 where: short stacking energy: -65.267 Base-Backbone interact. energy: -1.540 local terms energy: -69.492588 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -15.343 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: 2 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -230.736139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.736139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.736139 (E_RNA) where: Base-Base interactions energy: -157.972 where: short stacking energy: -58.062 Base-Backbone interact. energy: -0.625 local terms energy: -72.139336 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -1.231 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: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -140.985781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.985781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.985781 (E_RNA) where: Base-Base interactions energy: -79.150 where: short stacking energy: -51.988 Base-Backbone interact. energy: -0.237 local terms energy: -62.175837 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -163.968772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.968772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.968772 (E_RNA) where: Base-Base interactions energy: -103.306 where: short stacking energy: -47.037 Base-Backbone interact. energy: -0.333 local terms energy: -60.329030 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -1.214 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: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -88.941308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.941308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.941308 (E_RNA) where: Base-Base interactions energy: -37.571 where: short stacking energy: -26.745 Base-Backbone interact. energy: 1.806 local terms energy: -53.905736 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -12.120 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: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -427.157686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.157686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.157686 (E_RNA) where: Base-Base interactions energy: -315.495 where: short stacking energy: -120.218 Base-Backbone interact. energy: -0.000 local terms energy: -111.662560 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -290.307445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.307445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.307445 (E_RNA) where: Base-Base interactions energy: -202.535 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.423 local terms energy: -87.349689 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -17.840 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: 4 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -292.590748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.590748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.590748 (E_RNA) where: Base-Base interactions energy: -198.688 where: short stacking energy: -83.025 Base-Backbone interact. energy: -0.119 local terms energy: -93.782988 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -232.303446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.303446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.303446 (E_RNA) where: Base-Base interactions energy: -164.612 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.488 local terms energy: -67.202851 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -17.895 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: 2 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -235.604332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.604332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.604332 (E_RNA) where: Base-Base interactions energy: -175.435 where: short stacking energy: -62.975 Base-Backbone interact. energy: -0.491 local terms energy: -59.678475 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -158.977440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.977440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.977440 (E_RNA) where: Base-Base interactions energy: -90.878 where: short stacking energy: -49.183 Base-Backbone interact. energy: -0.379 local terms energy: -67.720641 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -155.653978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.653978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.653978 (E_RNA) where: Base-Base interactions energy: -90.524 where: short stacking energy: -44.800 Base-Backbone interact. energy: 0.076 local terms energy: -65.205623 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -13.652 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: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -90.695762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.695762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.695762 (E_RNA) where: Base-Base interactions energy: -36.484 where: short stacking energy: -27.907 Base-Backbone interact. energy: -1.024 local terms energy: -53.245343 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: 4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -437.006857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.006857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.006857 (E_RNA) where: Base-Base interactions energy: -326.235 where: short stacking energy: -124.860 Base-Backbone interact. energy: -0.330 local terms energy: -110.442049 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -292.861818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.861818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.861818 (E_RNA) where: Base-Base interactions energy: -200.289 where: short stacking energy: -84.273 Base-Backbone interact. energy: 0.422 local terms energy: -92.994525 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -300.843190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.843190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.843190 (E_RNA) where: Base-Base interactions energy: -215.754 where: short stacking energy: -87.903 Base-Backbone interact. energy: -0.627 local terms energy: -85.186279 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -241.600276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.600276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.600276 (E_RNA) where: Base-Base interactions energy: -162.103 where: short stacking energy: -55.565 Base-Backbone interact. energy: -0.579 local terms energy: -78.918796 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -236.594829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.594829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.594829 (E_RNA) where: Base-Base interactions energy: -156.552 where: short stacking energy: -62.318 Base-Backbone interact. energy: 1.328 local terms energy: -81.370430 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -168.842887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.842887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.842887 (E_RNA) where: Base-Base interactions energy: -99.474 where: short stacking energy: -67.700 Base-Backbone interact. energy: -0.012 local terms energy: -69.356699 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -156.001870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.001870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.001870 (E_RNA) where: Base-Base interactions energy: -93.430 where: short stacking energy: -48.950 Base-Backbone interact. energy: -0.059 local terms energy: -62.513171 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -82.134319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.134319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.134319 (E_RNA) where: Base-Base interactions energy: -40.996 where: short stacking energy: -23.321 Base-Backbone interact. energy: 1.264 local terms energy: -43.293034 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: 3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -425.842391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.842391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.842391 (E_RNA) where: Base-Base interactions energy: -315.915 where: short stacking energy: -123.766 Base-Backbone interact. energy: -0.001 local terms energy: -109.926461 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -286.704112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.704112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.704112 (E_RNA) where: Base-Base interactions energy: -199.785 where: short stacking energy: -73.936 Base-Backbone interact. energy: -0.661 local terms energy: -86.258997 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -20.233 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: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -282.233189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.233189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.233189 (E_RNA) where: Base-Base interactions energy: -192.635 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.984 local terms energy: -88.614078 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -254.847974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.847974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.847974 (E_RNA) where: Base-Base interactions energy: -184.655 where: short stacking energy: -60.576 Base-Backbone interact. energy: -0.682 local terms energy: -69.511088 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -186.915120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.915120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.915120 (E_RNA) where: Base-Base interactions energy: -119.023 where: short stacking energy: -58.385 Base-Backbone interact. energy: -0.854 local terms energy: -67.171847 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -236.935920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.935920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.935920 (E_RNA) where: Base-Base interactions energy: -159.463 where: short stacking energy: -65.362 Base-Backbone interact. energy: -0.275 local terms energy: -77.197951 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -16.317 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: 8 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -161.750327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.750327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.750327 (E_RNA) where: Base-Base interactions energy: -102.723 where: short stacking energy: -61.210 Base-Backbone interact. energy: -0.528 local terms energy: -58.499751 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -87.497819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.497819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.497819 (E_RNA) where: Base-Base interactions energy: -34.486 where: short stacking energy: -22.551 Base-Backbone interact. energy: 0.080 local terms energy: -53.091572 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: 2.735 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: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -424.940505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.940505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.940505 (E_RNA) where: Base-Base interactions energy: -318.485 where: short stacking energy: -121.159 Base-Backbone interact. energy: -0.001 local terms energy: -106.454724 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -304.110574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.110574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.110574 (E_RNA) where: Base-Base interactions energy: -212.960 where: short stacking energy: -92.859 Base-Backbone interact. energy: -0.357 local terms energy: -90.792919 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -270.862507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.862507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.862507 (E_RNA) where: Base-Base interactions energy: -188.360 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.903 local terms energy: -81.599871 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -15.147 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: 2 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -267.752800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.752800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.752800 (E_RNA) where: Base-Base interactions energy: -189.283 where: short stacking energy: -69.577 Base-Backbone interact. energy: -0.506 local terms energy: -77.963982 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -204.795320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.795320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.795320 (E_RNA) where: Base-Base interactions energy: -122.894 where: short stacking energy: -67.609 Base-Backbone interact. energy: -0.110 local terms energy: -81.986534 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -167.997372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.997372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.997372 (E_RNA) where: Base-Base interactions energy: -90.843 where: short stacking energy: -53.617 Base-Backbone interact. energy: 0.554 local terms energy: -77.708056 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -10.770 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: 5 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -199.367228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.367228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.367228 (E_RNA) where: Base-Base interactions energy: -135.439 where: short stacking energy: -66.253 Base-Backbone interact. energy: -0.673 local terms energy: -63.255344 where: bonds (distance) C4'-P energy: -7.841 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -97.426336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.426336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.426336 (E_RNA) where: Base-Base interactions energy: -48.110 where: short stacking energy: -18.854 Base-Backbone interact. energy: -0.317 local terms energy: -49.282304 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -4.299 tors. eta vs tors. theta energy: 1.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -429.082695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.082695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.082695 (E_RNA) where: Base-Base interactions energy: -320.324 where: short stacking energy: -123.527 Base-Backbone interact. energy: -0.000 local terms energy: -108.758683 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -305.497794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.497794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.497794 (E_RNA) where: Base-Base interactions energy: -206.844 where: short stacking energy: -88.488 Base-Backbone interact. energy: -0.048 local terms energy: -98.976312 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -277.702558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.702558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.702558 (E_RNA) where: Base-Base interactions energy: -197.096 where: short stacking energy: -83.437 Base-Backbone interact. energy: -0.252 local terms energy: -80.354415 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -263.363260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.363260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.363260 (E_RNA) where: Base-Base interactions energy: -185.486 where: short stacking energy: -72.846 Base-Backbone interact. energy: -0.317 local terms energy: -77.560247 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -11.549 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: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -197.224433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.224433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.224433 (E_RNA) where: Base-Base interactions energy: -129.811 where: short stacking energy: -66.265 Base-Backbone interact. energy: -0.362 local terms energy: -67.217253 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -152.760317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.760317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.760317 (E_RNA) where: Base-Base interactions energy: -87.802 where: short stacking energy: -46.529 Base-Backbone interact. energy: -0.273 local terms energy: -65.630929 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -6.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -202.025479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.025479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.025479 (E_RNA) where: Base-Base interactions energy: -126.834 where: short stacking energy: -55.626 Base-Backbone interact. energy: 0.027 local terms energy: -75.218849 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -14.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -142.119648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.119648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.119648 (E_RNA) where: Base-Base interactions energy: -83.982 where: short stacking energy: -33.453 Base-Backbone interact. energy: -0.496 local terms energy: -57.641853 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: 0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -430.340954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.340954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.340954 (E_RNA) where: Base-Base interactions energy: -323.892 where: short stacking energy: -122.414 Base-Backbone interact. energy: -0.042 local terms energy: -106.406424 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -295.855407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.855407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.855407 (E_RNA) where: Base-Base interactions energy: -204.341 where: short stacking energy: -83.785 Base-Backbone interact. energy: 0.696 local terms energy: -92.209479 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -12.094 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: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -296.032613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.032613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.032613 (E_RNA) where: Base-Base interactions energy: -207.616 where: short stacking energy: -91.102 Base-Backbone interact. energy: -0.064 local terms energy: -88.352200 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -264.089951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.089951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.089951 (E_RNA) where: Base-Base interactions energy: -188.629 where: short stacking energy: -71.160 Base-Backbone interact. energy: 0.520 local terms energy: -75.980881 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -188.291534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.291534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.291534 (E_RNA) where: Base-Base interactions energy: -115.617 where: short stacking energy: -73.527 Base-Backbone interact. energy: -0.487 local terms energy: -72.187059 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -12.485 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: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -218.362241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.362241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.362241 (E_RNA) where: Base-Base interactions energy: -148.533 where: short stacking energy: -51.760 Base-Backbone interact. energy: 0.479 local terms energy: -70.634010 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -151.828534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.828534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.828534 (E_RNA) where: Base-Base interactions energy: -84.303 where: short stacking energy: -44.039 Base-Backbone interact. energy: -0.263 local terms energy: -67.262274 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -5.851 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: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -138.280101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.280101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.280101 (E_RNA) where: Base-Base interactions energy: -69.733 where: short stacking energy: -35.167 Base-Backbone interact. energy: -0.243 local terms energy: -68.304553 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -16.889 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -421.216295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.216295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.216295 (E_RNA) where: Base-Base interactions energy: -307.533 where: short stacking energy: -115.211 Base-Backbone interact. energy: -0.002 local terms energy: -113.680595 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -283.519830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.519830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.519830 (E_RNA) where: Base-Base interactions energy: -196.657 where: short stacking energy: -78.891 Base-Backbone interact. energy: -1.024 local terms energy: -85.838580 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -13.902 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: 4 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -295.987256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.987256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.987256 (E_RNA) where: Base-Base interactions energy: -206.883 where: short stacking energy: -91.619 Base-Backbone interact. energy: -0.140 local terms energy: -88.964350 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -22.052 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: 2 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -269.217548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.217548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.217548 (E_RNA) where: Base-Base interactions energy: -187.948 where: short stacking energy: -71.253 Base-Backbone interact. energy: 0.139 local terms energy: -81.408131 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -224.109418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.109418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.109418 (E_RNA) where: Base-Base interactions energy: -153.490 where: short stacking energy: -64.520 Base-Backbone interact. energy: -0.177 local terms energy: -70.442331 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -9.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -191.915550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.915550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.915550 (E_RNA) where: Base-Base interactions energy: -115.499 where: short stacking energy: -74.802 Base-Backbone interact. energy: -0.115 local terms energy: -76.301930 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -16.130 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: 3 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -144.871593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.871593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.871593 (E_RNA) where: Base-Base interactions energy: -90.571 where: short stacking energy: -32.928 Base-Backbone interact. energy: -0.411 local terms energy: -53.889347 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -0.383 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: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -156.913110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.913110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.913110 (E_RNA) where: Base-Base interactions energy: -84.721 where: short stacking energy: -45.752 Base-Backbone interact. energy: -0.912 local terms energy: -71.280227 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -7.091 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: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -429.952305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.952305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.952305 (E_RNA) where: Base-Base interactions energy: -323.798 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.042 local terms energy: -106.113028 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -300.765832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.765832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.765832 (E_RNA) where: Base-Base interactions energy: -209.748 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.320 local terms energy: -90.697640 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -292.848225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.848225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.848225 (E_RNA) where: Base-Base interactions energy: -205.436 where: short stacking energy: -83.955 Base-Backbone interact. energy: -0.052 local terms energy: -87.360872 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -262.376941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.376941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.376941 (E_RNA) where: Base-Base interactions energy: -186.208 where: short stacking energy: -75.057 Base-Backbone interact. energy: -0.373 local terms energy: -75.796185 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -9.075 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: 5 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -237.336610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.336610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.336610 (E_RNA) where: Base-Base interactions energy: -163.452 where: short stacking energy: -72.991 Base-Backbone interact. energy: -0.271 local terms energy: -74.051943 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -155.854450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.854450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.854450 (E_RNA) where: Base-Base interactions energy: -98.405 where: short stacking energy: -49.335 Base-Backbone interact. energy: -0.445 local terms energy: -57.004680 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: 1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -144.668889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.668889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.668889 (E_RNA) where: Base-Base interactions energy: -87.330 where: short stacking energy: -43.836 Base-Backbone interact. energy: -0.184 local terms energy: -59.202175 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -145.937174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.937174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.937174 (E_RNA) where: Base-Base interactions energy: -95.587 where: short stacking energy: -56.518 Base-Backbone interact. energy: -0.700 local terms energy: -49.649735 where: bonds (distance) C4'-P energy: -5.188 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -12.970 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: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -431.156810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.156810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.156810 (E_RNA) where: Base-Base interactions energy: -320.336 where: short stacking energy: -119.474 Base-Backbone interact. energy: -0.000 local terms energy: -110.820120 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -34.132 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: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -305.640555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.640555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.640555 (E_RNA) where: Base-Base interactions energy: -214.993 where: short stacking energy: -96.737 Base-Backbone interact. energy: -0.474 local terms energy: -90.173309 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -21.608 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: 2 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -266.600984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.600984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.600984 (E_RNA) where: Base-Base interactions energy: -185.209 where: short stacking energy: -70.349 Base-Backbone interact. energy: 0.357 local terms energy: -81.748270 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -6.698 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: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -280.406388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.406388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.406388 (E_RNA) where: Base-Base interactions energy: -191.441 where: short stacking energy: -77.299 Base-Backbone interact. energy: -0.379 local terms energy: -88.586059 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -17.023 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -251.228556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.228556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.228556 (E_RNA) where: Base-Base interactions energy: -169.051 where: short stacking energy: -75.143 Base-Backbone interact. energy: -0.644 local terms energy: -81.533734 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -18.293 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -170.981262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.981262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.981262 (E_RNA) where: Base-Base interactions energy: -108.397 where: short stacking energy: -51.593 Base-Backbone interact. energy: -1.056 local terms energy: -61.527822 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -5.240 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: 8 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -137.230844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.230844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.230844 (E_RNA) where: Base-Base interactions energy: -84.761 where: short stacking energy: -32.912 Base-Backbone interact. energy: -0.235 local terms energy: -52.235332 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -8.142 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: 1.707 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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -177.793912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.793912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.793912 (E_RNA) where: Base-Base interactions energy: -118.299 where: short stacking energy: -52.216 Base-Backbone interact. energy: 0.936 local terms energy: -60.585584 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: 0.170 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -424.568366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.568366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.568366 (E_RNA) where: Base-Base interactions energy: -315.757 where: short stacking energy: -119.727 Base-Backbone interact. energy: -0.001 local terms energy: -108.810108 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -272.400863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.400863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.400863 (E_RNA) where: Base-Base interactions energy: -189.281 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.310 local terms energy: -82.809165 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -18.309 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: 4 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -291.439337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.439337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.439337 (E_RNA) where: Base-Base interactions energy: -205.311 where: short stacking energy: -83.200 Base-Backbone interact. energy: -0.098 local terms energy: -86.029707 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -238.711989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.711989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.711989 (E_RNA) where: Base-Base interactions energy: -161.107 where: short stacking energy: -72.296 Base-Backbone interact. energy: -0.336 local terms energy: -77.268529 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -263.447091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.447091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.447091 (E_RNA) where: Base-Base interactions energy: -185.062 where: short stacking energy: -63.698 Base-Backbone interact. energy: -0.671 local terms energy: -78.189440 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -14.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -185.860255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.860255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.860255 (E_RNA) where: Base-Base interactions energy: -113.253 where: short stacking energy: -63.449 Base-Backbone interact. energy: -0.677 local terms energy: -71.930582 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -1.748 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -128.057068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.057068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.057068 (E_RNA) where: Base-Base interactions energy: -64.939 where: short stacking energy: -37.151 Base-Backbone interact. energy: -1.177 local terms energy: -61.941277 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -11.131 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: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -160.561979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.561979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.561979 (E_RNA) where: Base-Base interactions energy: -97.186 where: short stacking energy: -41.355 Base-Backbone interact. energy: -0.346 local terms energy: -63.029872 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -430.065274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.065274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.065274 (E_RNA) where: Base-Base interactions energy: -319.098 where: short stacking energy: -119.748 Base-Backbone interact. energy: -0.000 local terms energy: -110.967108 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -33.948 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: 2 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -272.053457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.053457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.053457 (E_RNA) where: Base-Base interactions energy: -180.954 where: short stacking energy: -72.321 Base-Backbone interact. energy: 1.985 local terms energy: -93.083611 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -300.935691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.935691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.935691 (E_RNA) where: Base-Base interactions energy: -209.223 where: short stacking energy: -83.111 Base-Backbone interact. energy: -0.075 local terms energy: -91.710827 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -255.991668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.991668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.991668 (E_RNA) where: Base-Base interactions energy: -178.610 where: short stacking energy: -68.158 Base-Backbone interact. energy: -0.132 local terms energy: -77.575507 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -269.603273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.603273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.603273 (E_RNA) where: Base-Base interactions energy: -195.410 where: short stacking energy: -70.451 Base-Backbone interact. energy: -0.620 local terms energy: -73.574069 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -7.863 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: 3 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -169.521148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.521148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.521148 (E_RNA) where: Base-Base interactions energy: -105.836 where: short stacking energy: -51.515 Base-Backbone interact. energy: -0.115 local terms energy: -63.570937 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -10.302 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -161.385721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.385721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.385721 (E_RNA) where: Base-Base interactions energy: -103.332 where: short stacking energy: -44.529 Base-Backbone interact. energy: -0.361 local terms energy: -59.187972 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -117.082150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.082150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.082150 (E_RNA) where: Base-Base interactions energy: -70.150 where: short stacking energy: -30.879 Base-Backbone interact. energy: -0.104 local terms energy: -46.827565 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -431.208525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.208525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.208525 (E_RNA) where: Base-Base interactions energy: -324.405 where: short stacking energy: -121.660 Base-Backbone interact. energy: -0.082 local terms energy: -106.721724 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -32.234 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: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -298.190492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.190492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.190492 (E_RNA) where: Base-Base interactions energy: -209.701 where: short stacking energy: -84.180 Base-Backbone interact. energy: -0.163 local terms energy: -88.326633 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -272.509803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.509803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.509803 (E_RNA) where: Base-Base interactions energy: -186.185 where: short stacking energy: -77.255 Base-Backbone interact. energy: 0.820 local terms energy: -87.144866 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -276.824993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.824993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.824993 (E_RNA) where: Base-Base interactions energy: -200.869 where: short stacking energy: -72.742 Base-Backbone interact. energy: -0.216 local terms energy: -75.739767 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -233.283535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.283535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.283535 (E_RNA) where: Base-Base interactions energy: -177.851 where: short stacking energy: -62.539 Base-Backbone interact. energy: 2.192 local terms energy: -57.624854 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -7.621 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: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -154.261588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.261588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.261588 (E_RNA) where: Base-Base interactions energy: -85.407 where: short stacking energy: -41.591 Base-Backbone interact. energy: -0.198 local terms energy: -70.168627 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -141.243462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.243462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.243462 (E_RNA) where: Base-Base interactions energy: -96.376 where: short stacking energy: -46.229 Base-Backbone interact. energy: -0.427 local terms energy: -44.440652 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -120.798277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.798277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.798277 (E_RNA) where: Base-Base interactions energy: -62.753 where: short stacking energy: -28.534 Base-Backbone interact. energy: 0.849 local terms energy: -59.793614 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: 1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -424.922110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.922110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.922110 (E_RNA) where: Base-Base interactions energy: -316.982 where: short stacking energy: -122.639 Base-Backbone interact. energy: -0.000 local terms energy: -107.939831 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -33.861 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: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -298.361765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.361765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.361765 (E_RNA) where: Base-Base interactions energy: -208.328 where: short stacking energy: -94.961 Base-Backbone interact. energy: -0.116 local terms energy: -89.917384 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -18.616 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: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -302.705508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.705508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.705508 (E_RNA) where: Base-Base interactions energy: -210.469 where: short stacking energy: -80.719 Base-Backbone interact. energy: -1.230 local terms energy: -91.007076 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -248.795947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.795947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.795947 (E_RNA) where: Base-Base interactions energy: -188.238 where: short stacking energy: -71.912 Base-Backbone interact. energy: -0.651 local terms energy: -59.906742 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -229.813944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.813944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.813944 (E_RNA) where: Base-Base interactions energy: -159.042 where: short stacking energy: -52.839 Base-Backbone interact. energy: -0.347 local terms energy: -70.424539 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -155.845359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.845359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.845359 (E_RNA) where: Base-Base interactions energy: -86.985 where: short stacking energy: -50.457 Base-Backbone interact. energy: -0.662 local terms energy: -70.020280 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -5.680 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -142.475597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.475597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.475597 (E_RNA) where: Base-Base interactions energy: -76.092 where: short stacking energy: -36.298 Base-Backbone interact. energy: -0.210 local terms energy: -66.172976 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -3.729 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: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -131.719748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.719748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.719748 (E_RNA) where: Base-Base interactions energy: -81.306 where: short stacking energy: -40.261 Base-Backbone interact. energy: -0.327 local terms energy: -50.086759 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -1.883 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: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -432.451380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.451380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.451380 (E_RNA) where: Base-Base interactions energy: -319.099 where: short stacking energy: -121.780 Base-Backbone interact. energy: -0.000 local terms energy: -113.352439 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -293.293075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.293075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.293075 (E_RNA) where: Base-Base interactions energy: -200.228 where: short stacking energy: -88.759 Base-Backbone interact. energy: -0.257 local terms energy: -92.808343 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -300.021985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.021985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.021985 (E_RNA) where: Base-Base interactions energy: -207.025 where: short stacking energy: -82.098 Base-Backbone interact. energy: -0.496 local terms energy: -92.500743 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -18.768 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: 2 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -246.855263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.855263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.855263 (E_RNA) where: Base-Base interactions energy: -175.827 where: short stacking energy: -68.825 Base-Backbone interact. energy: 0.764 local terms energy: -71.792964 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -239.927908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.927908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.927908 (E_RNA) where: Base-Base interactions energy: -165.907 where: short stacking energy: -53.948 Base-Backbone interact. energy: -1.742 local terms energy: -72.278601 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -12.103 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: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -154.753026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.753026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.753026 (E_RNA) where: Base-Base interactions energy: -93.531 where: short stacking energy: -51.749 Base-Backbone interact. energy: -1.113 local terms energy: -60.108489 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -4.284 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -159.425924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.425924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.425924 (E_RNA) where: Base-Base interactions energy: -100.607 where: short stacking energy: -42.086 Base-Backbone interact. energy: -0.210 local terms energy: -59.504684 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -143.379364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.379364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.379364 (E_RNA) where: Base-Base interactions energy: -68.792 where: short stacking energy: -46.183 Base-Backbone interact. energy: -0.078 local terms energy: -74.510062 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -5.606 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: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -432.938849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.938849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.938849 (E_RNA) where: Base-Base interactions energy: -321.960 where: short stacking energy: -121.667 Base-Backbone interact. energy: -0.000 local terms energy: -110.978313 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -30.353 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: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -300.897840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.897840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.897840 (E_RNA) where: Base-Base interactions energy: -211.959 where: short stacking energy: -86.844 Base-Backbone interact. energy: 0.310 local terms energy: -89.248677 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -292.150219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.150219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.150219 (E_RNA) where: Base-Base interactions energy: -201.215 where: short stacking energy: -82.244 Base-Backbone interact. energy: -0.199 local terms energy: -90.736936 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -258.914922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.914922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.914922 (E_RNA) where: Base-Base interactions energy: -184.833 where: short stacking energy: -62.483 Base-Backbone interact. energy: -0.553 local terms energy: -73.529333 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -7.328 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -246.839791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.839791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.839791 (E_RNA) where: Base-Base interactions energy: -163.629 where: short stacking energy: -73.663 Base-Backbone interact. energy: -0.206 local terms energy: -83.268301 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -170.565747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.565747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.565747 (E_RNA) where: Base-Base interactions energy: -96.683 where: short stacking energy: -50.993 Base-Backbone interact. energy: -0.102 local terms energy: -73.781496 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -151.443566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.443566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.443566 (E_RNA) where: Base-Base interactions energy: -93.598 where: short stacking energy: -59.807 Base-Backbone interact. energy: -0.438 local terms energy: -57.407300 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -142.878839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.878839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.878839 (E_RNA) where: Base-Base interactions energy: -93.348 where: short stacking energy: -50.690 Base-Backbone interact. energy: -1.122 local terms energy: -48.609007 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -435.398282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.398282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.398282 (E_RNA) where: Base-Base interactions energy: -324.238 where: short stacking energy: -123.173 Base-Backbone interact. energy: -0.156 local terms energy: -111.003775 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -303.566220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.566220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.566220 (E_RNA) where: Base-Base interactions energy: -220.140 where: short stacking energy: -89.026 Base-Backbone interact. energy: -1.007 local terms energy: -82.418343 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -295.262191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.262191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.262191 (E_RNA) where: Base-Base interactions energy: -212.550 where: short stacking energy: -90.733 Base-Backbone interact. energy: 1.182 local terms energy: -83.894791 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -18.256 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: 5 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -262.447260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.447260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.447260 (E_RNA) where: Base-Base interactions energy: -172.517 where: short stacking energy: -77.397 Base-Backbone interact. energy: -2.442 local terms energy: -87.487607 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -255.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.882829 (E_RNA) where: Base-Base interactions energy: -179.287 where: short stacking energy: -71.064 Base-Backbone interact. energy: -0.433 local terms energy: -76.162245 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -9.762 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -9.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -190.723663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.723663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.723663 (E_RNA) where: Base-Base interactions energy: -110.337 where: short stacking energy: -65.955 Base-Backbone interact. energy: -0.014 local terms energy: -80.834412 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -139.293534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.293534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.293534 (E_RNA) where: Base-Base interactions energy: -69.855 where: short stacking energy: -42.876 Base-Backbone interact. energy: -0.150 local terms energy: -69.288740 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -4.352 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -138.325268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.325268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.325268 (E_RNA) where: Base-Base interactions energy: -83.151 where: short stacking energy: -42.359 Base-Backbone interact. energy: 0.384 local terms energy: -56.325736 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -429.527992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.527992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.527992 (E_RNA) where: Base-Base interactions energy: -323.902 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.041 local terms energy: -105.585033 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -17.466 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -297.698895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.698895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.698895 (E_RNA) where: Base-Base interactions energy: -213.173 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.312 local terms energy: -84.214304 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -296.701033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.701033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.701033 (E_RNA) where: Base-Base interactions energy: -215.739 where: short stacking energy: -82.489 Base-Backbone interact. energy: -0.175 local terms energy: -80.786680 where: bonds (distance) C4'-P energy: -9.589 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -15.044 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: 216 Temperature: 1.092857 Total energy: -229.339543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.339543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.339543 (E_RNA) where: Base-Base interactions energy: -153.429 where: short stacking energy: -61.617 Base-Backbone interact. energy: -0.069 local terms energy: -75.841044 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -251.687624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.687624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.687624 (E_RNA) where: Base-Base interactions energy: -169.576 where: short stacking energy: -71.873 Base-Backbone interact. energy: -0.495 local terms energy: -81.616634 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -13.573 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: 3 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -171.176315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.176315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.176315 (E_RNA) where: Base-Base interactions energy: -97.696 where: short stacking energy: -57.269 Base-Backbone interact. energy: -1.015 local terms energy: -72.647592 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -152.220206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.220206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.220206 (E_RNA) where: Base-Base interactions energy: -83.821 where: short stacking energy: -43.195 Base-Backbone interact. energy: -0.032 local terms energy: -68.476368 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -113.983635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.983635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.983635 (E_RNA) where: Base-Base interactions energy: -58.480 where: short stacking energy: -37.660 Base-Backbone interact. energy: 1.155 local terms energy: -58.769337 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -429.394835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.394835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.394835 (E_RNA) where: Base-Base interactions energy: -318.406 where: short stacking energy: -119.120 Base-Backbone interact. energy: -0.000 local terms energy: -110.988911 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -309.698225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.698225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.698225 (E_RNA) where: Base-Base interactions energy: -217.238 where: short stacking energy: -89.536 Base-Backbone interact. energy: -0.428 local terms energy: -92.032334 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -281.208648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.208648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.208648 (E_RNA) where: Base-Base interactions energy: -198.118 where: short stacking energy: -69.850 Base-Backbone interact. energy: 0.124 local terms energy: -83.215260 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -271.252069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.252069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.252069 (E_RNA) where: Base-Base interactions energy: -196.184 where: short stacking energy: -64.805 Base-Backbone interact. energy: -1.443 local terms energy: -73.625206 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -232.360232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.360232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.360232 (E_RNA) where: Base-Base interactions energy: -163.522 where: short stacking energy: -64.325 Base-Backbone interact. energy: -0.221 local terms energy: -68.617382 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -9.038 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: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -170.085700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.085700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.085700 (E_RNA) where: Base-Base interactions energy: -104.910 where: short stacking energy: -42.643 Base-Backbone interact. energy: -0.393 local terms energy: -64.782958 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -166.887372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.887372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.887372 (E_RNA) where: Base-Base interactions energy: -93.196 where: short stacking energy: -50.457 Base-Backbone interact. energy: -0.059 local terms energy: -73.631671 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -7.616 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: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -130.871098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.871098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.871098 (E_RNA) where: Base-Base interactions energy: -75.998 where: short stacking energy: -39.538 Base-Backbone interact. energy: -0.118 local terms energy: -55.655096 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: 0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -430.632544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.632544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.632544 (E_RNA) where: Base-Base interactions energy: -325.134 where: short stacking energy: -122.962 Base-Backbone interact. energy: -0.000 local terms energy: -105.498833 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -305.781873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.781873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.781873 (E_RNA) where: Base-Base interactions energy: -222.727 where: short stacking energy: -86.465 Base-Backbone interact. energy: -0.902 local terms energy: -82.153593 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -293.765782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.765782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.765782 (E_RNA) where: Base-Base interactions energy: -212.479 where: short stacking energy: -79.595 Base-Backbone interact. energy: -1.280 local terms energy: -80.006877 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -283.802388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.802388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.802388 (E_RNA) where: Base-Base interactions energy: -194.056 where: short stacking energy: -76.051 Base-Backbone interact. energy: -1.140 local terms energy: -88.606856 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -16.575 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: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -250.393876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.393876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.393876 (E_RNA) where: Base-Base interactions energy: -166.298 where: short stacking energy: -69.998 Base-Backbone interact. energy: -0.870 local terms energy: -83.282559 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -11.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -165.916296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.916296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.916296 (E_RNA) where: Base-Base interactions energy: -111.694 where: short stacking energy: -45.264 Base-Backbone interact. energy: -0.340 local terms energy: -53.882743 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -0.222 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -156.380718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.380718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.380718 (E_RNA) where: Base-Base interactions energy: -91.587 where: short stacking energy: -53.499 Base-Backbone interact. energy: -0.139 local terms energy: -65.337360 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -159.163868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.163868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.163868 (E_RNA) where: Base-Base interactions energy: -81.003 where: short stacking energy: -46.741 Base-Backbone interact. energy: -0.226 local terms energy: -77.935512 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -425.633668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.633668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.633668 (E_RNA) where: Base-Base interactions energy: -320.798 where: short stacking energy: -121.046 Base-Backbone interact. energy: -0.044 local terms energy: -104.792002 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -297.871239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.871239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.871239 (E_RNA) where: Base-Base interactions energy: -219.490 where: short stacking energy: -84.480 Base-Backbone interact. energy: -1.083 local terms energy: -77.298419 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -9.358 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: 6 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -306.917156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.917156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.917156 (E_RNA) where: Base-Base interactions energy: -212.829 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.687 local terms energy: -93.400976 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -281.509117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.509117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.509117 (E_RNA) where: Base-Base interactions energy: -195.755 where: short stacking energy: -78.605 Base-Backbone interact. energy: -0.177 local terms energy: -85.576294 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -222.455916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.455916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.455916 (E_RNA) where: Base-Base interactions energy: -165.073 where: short stacking energy: -67.352 Base-Backbone interact. energy: -1.310 local terms energy: -57.026518 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -6.270 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -162.056803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.056803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.056803 (E_RNA) where: Base-Base interactions energy: -95.687 where: short stacking energy: -48.745 Base-Backbone interact. energy: -1.136 local terms energy: -65.233199 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -5.600 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: 1 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -169.683893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.683893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.683893 (E_RNA) where: Base-Base interactions energy: -99.603 where: short stacking energy: -43.407 Base-Backbone interact. energy: -0.487 local terms energy: -69.593191 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -4.891 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -149.006356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.006356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.006356 (E_RNA) where: Base-Base interactions energy: -83.525 where: short stacking energy: -46.944 Base-Backbone interact. energy: -1.332 local terms energy: -64.149238 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -428.318790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.318790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.318790 (E_RNA) where: Base-Base interactions energy: -317.014 where: short stacking energy: -119.624 Base-Backbone interact. energy: -0.122 local terms energy: -111.182745 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -303.976342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.976342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.976342 (E_RNA) where: Base-Base interactions energy: -224.512 where: short stacking energy: -84.475 Base-Backbone interact. energy: 1.184 local terms energy: -80.648057 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -304.891623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.891623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.891623 (E_RNA) where: Base-Base interactions energy: -215.754 where: short stacking energy: -88.282 Base-Backbone interact. energy: 0.513 local terms energy: -89.772009 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -269.944818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.944818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.944818 (E_RNA) where: Base-Base interactions energy: -184.307 where: short stacking energy: -72.160 Base-Backbone interact. energy: 5.334 local terms energy: -90.972510 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -15.235 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: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -242.613730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.613730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.613730 (E_RNA) where: Base-Base interactions energy: -175.599 where: short stacking energy: -74.995 Base-Backbone interact. energy: 0.122 local terms energy: -67.205647 where: bonds (distance) C4'-P energy: -8.436 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -12.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -161.064984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.064984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.064984 (E_RNA) where: Base-Base interactions energy: -91.598 where: short stacking energy: -49.566 Base-Backbone interact. energy: 0.906 local terms energy: -70.372548 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -143.114832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.114832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.114832 (E_RNA) where: Base-Base interactions energy: -89.739 where: short stacking energy: -47.307 Base-Backbone interact. energy: -0.174 local terms energy: -53.201764 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -158.222987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.222987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.222987 (E_RNA) where: Base-Base interactions energy: -98.704 where: short stacking energy: -37.290 Base-Backbone interact. energy: 0.622 local terms energy: -60.140495 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -2.502 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -427.478056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.478056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.478056 (E_RNA) where: Base-Base interactions energy: -315.620 where: short stacking energy: -118.458 Base-Backbone interact. energy: -0.312 local terms energy: -111.800065 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -297.237816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.237816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.237816 (E_RNA) where: Base-Base interactions energy: -206.715 where: short stacking energy: -83.989 Base-Backbone interact. energy: -0.182 local terms energy: -90.341188 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -13.451 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: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -291.997218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.997218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.997218 (E_RNA) where: Base-Base interactions energy: -220.976 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.047 local terms energy: -70.974383 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -13.980 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -250.044131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.044131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.044131 (E_RNA) where: Base-Base interactions energy: -169.384 where: short stacking energy: -66.975 Base-Backbone interact. energy: 0.153 local terms energy: -80.813689 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -12.872 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: 4 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -263.020945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.020945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.020945 (E_RNA) where: Base-Base interactions energy: -189.157 where: short stacking energy: -72.257 Base-Backbone interact. energy: -0.651 local terms energy: -73.213114 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -3.814 tors. eta vs tors. theta energy: -10.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -170.871317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.871317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.871317 (E_RNA) where: Base-Base interactions energy: -99.617 where: short stacking energy: -46.271 Base-Backbone interact. energy: -1.477 local terms energy: -69.777562 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -6.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -137.737980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.737980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.737980 (E_RNA) where: Base-Base interactions energy: -81.547 where: short stacking energy: -45.550 Base-Backbone interact. energy: -0.668 local terms energy: -57.198955 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -137.802101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.802101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.802101 (E_RNA) where: Base-Base interactions energy: -72.135 where: short stacking energy: -32.198 Base-Backbone interact. energy: 0.060 local terms energy: -65.726951 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -4.049 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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -434.498575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.498575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.498575 (E_RNA) where: Base-Base interactions energy: -323.134 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.238 local terms energy: -111.126129 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -33.949 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: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -303.751363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.751363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.751363 (E_RNA) where: Base-Base interactions energy: -217.114 where: short stacking energy: -89.535 Base-Backbone interact. energy: 0.612 local terms energy: -88.027684 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -283.514854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.514854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.514854 (E_RNA) where: Base-Base interactions energy: -204.149 where: short stacking energy: -72.992 Base-Backbone interact. energy: -0.343 local terms energy: -79.022737 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -246.231146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.231146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.231146 (E_RNA) where: Base-Base interactions energy: -161.765 where: short stacking energy: -71.616 Base-Backbone interact. energy: 0.799 local terms energy: -85.264900 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -258.962164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.962164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.962164 (E_RNA) where: Base-Base interactions energy: -182.562 where: short stacking energy: -66.985 Base-Backbone interact. energy: -0.498 local terms energy: -75.902013 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -171.184247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.184247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.184247 (E_RNA) where: Base-Base interactions energy: -106.770 where: short stacking energy: -51.629 Base-Backbone interact. energy: -0.126 local terms energy: -64.348916 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -7.629 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -137.761086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.761086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.761086 (E_RNA) where: Base-Base interactions energy: -89.274 where: short stacking energy: -45.197 Base-Backbone interact. energy: -0.421 local terms energy: -48.066414 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -7.907 flat angles P-C4'-P energy: -4.137 tors. eta vs tors. theta energy: -7.118 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: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -132.818861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.818861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.818861 (E_RNA) where: Base-Base interactions energy: -85.356 where: short stacking energy: -27.856 Base-Backbone interact. energy: -0.023 local terms energy: -47.440211 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: 3.316 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -434.091022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.091022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.091022 (E_RNA) where: Base-Base interactions energy: -318.243 where: short stacking energy: -121.108 Base-Backbone interact. energy: -0.041 local terms energy: -115.916830 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -306.772921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.772921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.772921 (E_RNA) where: Base-Base interactions energy: -210.884 where: short stacking energy: -83.222 Base-Backbone interact. energy: -1.964 local terms energy: -93.924994 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -289.484311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.484311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.484311 (E_RNA) where: Base-Base interactions energy: -206.521 where: short stacking energy: -77.090 Base-Backbone interact. energy: -0.830 local terms energy: -82.134263 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -12.052 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: 4 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -275.855739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.855739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.855739 (E_RNA) where: Base-Base interactions energy: -200.828 where: short stacking energy: -81.391 Base-Backbone interact. energy: -0.535 local terms energy: -74.492664 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -9.688 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -229.009916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.009916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.009916 (E_RNA) where: Base-Base interactions energy: -154.085 where: short stacking energy: -65.482 Base-Backbone interact. energy: -0.447 local terms energy: -74.477931 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -163.550145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.550145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.550145 (E_RNA) where: Base-Base interactions energy: -98.227 where: short stacking energy: -53.706 Base-Backbone interact. energy: 0.539 local terms energy: -65.862784 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -4.393 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: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -155.641203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.641203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.641203 (E_RNA) where: Base-Base interactions energy: -104.271 where: short stacking energy: -44.579 Base-Backbone interact. energy: 0.294 local terms energy: -51.663978 where: bonds (distance) C4'-P energy: -9.413 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -134.800600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.800600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.800600 (E_RNA) where: Base-Base interactions energy: -82.301 where: short stacking energy: -43.830 Base-Backbone interact. energy: 1.794 local terms energy: -54.294256 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -424.719847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.719847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.719847 (E_RNA) where: Base-Base interactions energy: -321.685 where: short stacking energy: -121.608 Base-Backbone interact. energy: -0.002 local terms energy: -103.032909 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -32.822 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: 224 Temperature: 0.964286 Total energy: -296.721719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.721719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.721719 (E_RNA) where: Base-Base interactions energy: -215.378 where: short stacking energy: -84.101 Base-Backbone interact. energy: 1.394 local terms energy: -82.738131 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -17.573 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: 4 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -288.063730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.063730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.063730 (E_RNA) where: Base-Base interactions energy: -204.330 where: short stacking energy: -82.207 Base-Backbone interact. energy: -0.439 local terms energy: -83.294116 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -292.391557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.391557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.391557 (E_RNA) where: Base-Base interactions energy: -211.221 where: short stacking energy: -75.684 Base-Backbone interact. energy: -0.269 local terms energy: -80.902125 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -236.941492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.941492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.941492 (E_RNA) where: Base-Base interactions energy: -161.214 where: short stacking energy: -52.884 Base-Backbone interact. energy: 3.109 local terms energy: -78.836474 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -9.915 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -178.247710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.247710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.247710 (E_RNA) where: Base-Base interactions energy: -110.160 where: short stacking energy: -52.278 Base-Backbone interact. energy: -0.413 local terms energy: -67.822597 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -6.285 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: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -143.032870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.032870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.032870 (E_RNA) where: Base-Base interactions energy: -102.246 where: short stacking energy: -43.647 Base-Backbone interact. energy: -0.364 local terms energy: -40.422923 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -6.647 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -153.544986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.544986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.544986 (E_RNA) where: Base-Base interactions energy: -91.695 where: short stacking energy: -42.998 Base-Backbone interact. energy: 0.712 local terms energy: -62.562656 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -3.017 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -426.411847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.411847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.411847 (E_RNA) where: Base-Base interactions energy: -320.457 where: short stacking energy: -122.342 Base-Backbone interact. energy: -0.002 local terms energy: -105.972902 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -297.496868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.496868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.496868 (E_RNA) where: Base-Base interactions energy: -218.253 where: short stacking energy: -82.923 Base-Backbone interact. energy: -0.638 local terms energy: -78.605718 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -302.429387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.429387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.429387 (E_RNA) where: Base-Base interactions energy: -212.134 where: short stacking energy: -79.770 Base-Backbone interact. energy: 1.047 local terms energy: -91.341938 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -284.093342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.093342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.093342 (E_RNA) where: Base-Base interactions energy: -213.306 where: short stacking energy: -75.161 Base-Backbone interact. energy: -0.238 local terms energy: -70.549308 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -242.562755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.562755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.562755 (E_RNA) where: Base-Base interactions energy: -162.256 where: short stacking energy: -66.923 Base-Backbone interact. energy: 0.272 local terms energy: -80.579333 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -171.101317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.101317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.101317 (E_RNA) where: Base-Base interactions energy: -107.848 where: short stacking energy: -55.979 Base-Backbone interact. energy: -0.683 local terms energy: -62.570301 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -9.102 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: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -153.987886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.987886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.987886 (E_RNA) where: Base-Base interactions energy: -86.398 where: short stacking energy: -39.123 Base-Backbone interact. energy: -0.103 local terms energy: -67.486048 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -175.079260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.079260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.079260 (E_RNA) where: Base-Base interactions energy: -107.679 where: short stacking energy: -43.812 Base-Backbone interact. energy: -1.068 local terms energy: -66.333065 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -12.515 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -423.808719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.808719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.808719 (E_RNA) where: Base-Base interactions energy: -319.081 where: short stacking energy: -123.960 Base-Backbone interact. energy: -0.167 local terms energy: -104.797966 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -303.555072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.555072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.555072 (E_RNA) where: Base-Base interactions energy: -218.141 where: short stacking energy: -85.957 Base-Backbone interact. energy: -0.829 local terms energy: -84.585183 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -19.308 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: 2 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -305.685111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.685111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.685111 (E_RNA) where: Base-Base interactions energy: -223.947 where: short stacking energy: -83.187 Base-Backbone interact. energy: -0.590 local terms energy: -81.148554 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -9.718 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -285.367413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.367413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.367413 (E_RNA) where: Base-Base interactions energy: -194.946 where: short stacking energy: -75.857 Base-Backbone interact. energy: 0.316 local terms energy: -90.737212 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -189.896747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.896747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.896747 (E_RNA) where: Base-Base interactions energy: -103.051 where: short stacking energy: -58.600 Base-Backbone interact. energy: -0.559 local terms energy: -86.286810 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -222.294376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.294376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.294376 (E_RNA) where: Base-Base interactions energy: -147.020 where: short stacking energy: -60.026 Base-Backbone interact. energy: -1.096 local terms energy: -74.179125 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -8.873 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: 1 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -162.830064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.830064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.830064 (E_RNA) where: Base-Base interactions energy: -99.382 where: short stacking energy: -42.874 Base-Backbone interact. energy: -0.099 local terms energy: -63.348869 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -133.368530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.368530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.368530 (E_RNA) where: Base-Base interactions energy: -71.453 where: short stacking energy: -47.630 Base-Backbone interact. energy: -0.665 local terms energy: -61.395514 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -424.154259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.154259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.154259 (E_RNA) where: Base-Base interactions energy: -310.753 where: short stacking energy: -119.540 Base-Backbone interact. energy: -0.000 local terms energy: -113.403806 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -313.548894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.548894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.548894 (E_RNA) where: Base-Base interactions energy: -227.284 where: short stacking energy: -79.973 Base-Backbone interact. energy: -0.486 local terms energy: -85.778478 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -17.508 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: 4 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -290.870565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.870565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.870565 (E_RNA) where: Base-Base interactions energy: -205.400 where: short stacking energy: -84.258 Base-Backbone interact. energy: 0.570 local terms energy: -86.040953 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -16.365 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: 6 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -277.379407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.379407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.379407 (E_RNA) where: Base-Base interactions energy: -194.843 where: short stacking energy: -76.892 Base-Backbone interact. energy: -0.318 local terms energy: -82.218368 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -198.396260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.396260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.396260 (E_RNA) where: Base-Base interactions energy: -118.982 where: short stacking energy: -67.589 Base-Backbone interact. energy: 1.147 local terms energy: -81.384227 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -178.354102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.354102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.354102 (E_RNA) where: Base-Base interactions energy: -107.914 where: short stacking energy: -53.494 Base-Backbone interact. energy: -0.243 local terms energy: -70.197275 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -9.778 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: 5 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -218.604795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.604795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.604795 (E_RNA) where: Base-Base interactions energy: -150.394 where: short stacking energy: -57.869 Base-Backbone interact. energy: 0.770 local terms energy: -68.980488 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -10.406 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: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -125.176068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.176068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.176068 (E_RNA) where: Base-Base interactions energy: -67.092 where: short stacking energy: -38.070 Base-Backbone interact. energy: -0.870 local terms energy: -58.878561 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -425.670708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.670708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.670708 (E_RNA) where: Base-Base interactions energy: -322.612 where: short stacking energy: -123.608 Base-Backbone interact. energy: -0.238 local terms energy: -103.346146 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -319.194576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.194576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.194576 (E_RNA) where: Base-Base interactions energy: -224.503 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.543 local terms energy: -94.148387 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -17.936 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: 6 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -296.726970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.726970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.726970 (E_RNA) where: Base-Base interactions energy: -216.024 where: short stacking energy: -78.732 Base-Backbone interact. energy: 0.996 local terms energy: -81.698900 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -276.633545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.633545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.633545 (E_RNA) where: Base-Base interactions energy: -196.213 where: short stacking energy: -79.842 Base-Backbone interact. energy: 0.240 local terms energy: -80.660036 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -177.721551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.721551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.721551 (E_RNA) where: Base-Base interactions energy: -112.955 where: short stacking energy: -51.038 Base-Backbone interact. energy: -0.760 local terms energy: -68.246487 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -178.416655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.416655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.416655 (E_RNA) where: Base-Base interactions energy: -114.588 where: short stacking energy: -53.366 Base-Backbone interact. energy: 0.213 local terms energy: -64.464492 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -224.638555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.638555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.638555 (E_RNA) where: Base-Base interactions energy: -146.889 where: short stacking energy: -60.092 Base-Backbone interact. energy: -0.165 local terms energy: -77.584349 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -137.977804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.977804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.977804 (E_RNA) where: Base-Base interactions energy: -76.288 where: short stacking energy: -28.862 Base-Backbone interact. energy: -0.675 local terms energy: -61.015011 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -9.355 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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -421.152269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.152269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.152269 (E_RNA) where: Base-Base interactions energy: -312.407 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.168 local terms energy: -109.055236 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -311.446727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.446727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.446727 (E_RNA) where: Base-Base interactions energy: -232.472 where: short stacking energy: -85.813 Base-Backbone interact. energy: -0.370 local terms energy: -78.604902 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -301.220515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.220515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.220515 (E_RNA) where: Base-Base interactions energy: -217.392 where: short stacking energy: -72.583 Base-Backbone interact. energy: -0.641 local terms energy: -83.302702 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -282.908321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.908321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.908321 (E_RNA) where: Base-Base interactions energy: -209.303 where: short stacking energy: -86.522 Base-Backbone interact. energy: -0.979 local terms energy: -72.625693 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -176.077019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.077019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.077019 (E_RNA) where: Base-Base interactions energy: -103.357 where: short stacking energy: -46.030 Base-Backbone interact. energy: -0.474 local terms energy: -72.505318 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -234.306734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.306734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.306734 (E_RNA) where: Base-Base interactions energy: -159.420 where: short stacking energy: -57.173 Base-Backbone interact. energy: -0.771 local terms energy: -74.116181 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -173.000792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.000792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.000792 (E_RNA) where: Base-Base interactions energy: -105.930 where: short stacking energy: -56.870 Base-Backbone interact. energy: -0.138 local terms energy: -67.137641 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -121.379787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.379787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.379787 (E_RNA) where: Base-Base interactions energy: -69.719 where: short stacking energy: -41.444 Base-Backbone interact. energy: 2.349 local terms energy: -54.610040 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -422.476020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.476020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.476020 (E_RNA) where: Base-Base interactions energy: -313.017 where: short stacking energy: -125.187 Base-Backbone interact. energy: -0.404 local terms energy: -109.055662 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -31.023 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: 2 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -306.997109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.997109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.997109 (E_RNA) where: Base-Base interactions energy: -224.525 where: short stacking energy: -82.508 Base-Backbone interact. energy: -0.298 local terms energy: -82.173964 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -277.761078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.761078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.761078 (E_RNA) where: Base-Base interactions energy: -196.361 where: short stacking energy: -74.220 Base-Backbone interact. energy: -2.393 local terms energy: -79.006760 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -12.554 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: 6 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -276.881581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.881581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.881581 (E_RNA) where: Base-Base interactions energy: -208.764 where: short stacking energy: -70.332 Base-Backbone interact. energy: 0.859 local terms energy: -68.980289 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -239.729655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.729655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.729655 (E_RNA) where: Base-Base interactions energy: -159.571 where: short stacking energy: -64.316 Base-Backbone interact. energy: -0.008 local terms energy: -80.230294 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -12.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -162.771930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.771930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.771930 (E_RNA) where: Base-Base interactions energy: -104.028 where: short stacking energy: -61.249 Base-Backbone interact. energy: -0.147 local terms energy: -62.360281 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -196.049149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.049149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.049149 (E_RNA) where: Base-Base interactions energy: -127.073 where: short stacking energy: -52.922 Base-Backbone interact. energy: -0.272 local terms energy: -68.704263 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -151.796513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.796513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.796513 (E_RNA) where: Base-Base interactions energy: -89.738 where: short stacking energy: -45.241 Base-Backbone interact. energy: 0.459 local terms energy: -62.517245 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -0.642 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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -426.763052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.763052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.763052 (E_RNA) where: Base-Base interactions energy: -322.423 where: short stacking energy: -123.913 Base-Backbone interact. energy: -0.002 local terms energy: -104.337527 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -307.530519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.530519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.530519 (E_RNA) where: Base-Base interactions energy: -226.924 where: short stacking energy: -82.995 Base-Backbone interact. energy: -0.968 local terms energy: -79.638449 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -284.549812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.549812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.549812 (E_RNA) where: Base-Base interactions energy: -200.362 where: short stacking energy: -79.667 Base-Backbone interact. energy: -0.582 local terms energy: -83.605420 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -286.600950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.600950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.600950 (E_RNA) where: Base-Base interactions energy: -195.071 where: short stacking energy: -71.181 Base-Backbone interact. energy: -0.377 local terms energy: -92.053507 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -242.204134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.204134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.204134 (E_RNA) where: Base-Base interactions energy: -168.337 where: short stacking energy: -68.428 Base-Backbone interact. energy: -0.364 local terms energy: -73.503041 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -206.867766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.867766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.867766 (E_RNA) where: Base-Base interactions energy: -143.338 where: short stacking energy: -56.495 Base-Backbone interact. energy: -0.243 local terms energy: -64.768740 where: bonds (distance) C4'-P energy: -8.693 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -169.280585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.280585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.280585 (E_RNA) where: Base-Base interactions energy: -94.332 where: short stacking energy: -54.645 Base-Backbone interact. energy: -1.217 local terms energy: -73.965353 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -148.170810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.170810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.170810 (E_RNA) where: Base-Base interactions energy: -93.749 where: short stacking energy: -39.173 Base-Backbone interact. energy: -0.246 local terms energy: -54.175648 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -421.407946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.407946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.407946 (E_RNA) where: Base-Base interactions energy: -311.295 where: short stacking energy: -117.872 Base-Backbone interact. energy: -0.291 local terms energy: -109.845735 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -295.605571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.605571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.605571 (E_RNA) where: Base-Base interactions energy: -221.668 where: short stacking energy: -76.454 Base-Backbone interact. energy: -0.970 local terms energy: -72.967573 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -295.730538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.730538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.730538 (E_RNA) where: Base-Base interactions energy: -206.380 where: short stacking energy: -87.298 Base-Backbone interact. energy: -0.594 local terms energy: -88.756886 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -266.894074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.894074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.894074 (E_RNA) where: Base-Base interactions energy: -194.620 where: short stacking energy: -73.776 Base-Backbone interact. energy: -0.211 local terms energy: -72.271549 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -236.279867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.279867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.279867 (E_RNA) where: Base-Base interactions energy: -159.553 where: short stacking energy: -72.549 Base-Backbone interact. energy: -1.029 local terms energy: -75.698003 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -15.344 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: 8 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -225.676565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.676565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.676565 (E_RNA) where: Base-Base interactions energy: -160.711 where: short stacking energy: -61.900 Base-Backbone interact. energy: 2.245 local terms energy: -67.211197 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -160.383973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.383973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.383973 (E_RNA) where: Base-Base interactions energy: -95.810 where: short stacking energy: -48.429 Base-Backbone interact. energy: -0.616 local terms energy: -63.958232 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -7.883 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: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -129.225407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.225407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.225407 (E_RNA) where: Base-Base interactions energy: -65.248 where: short stacking energy: -34.642 Base-Backbone interact. energy: 1.226 local terms energy: -65.203146 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -421.491397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.491397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.491397 (E_RNA) where: Base-Base interactions energy: -316.926 where: short stacking energy: -122.008 Base-Backbone interact. energy: -0.001 local terms energy: -104.584316 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -301.408153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.408153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.408153 (E_RNA) where: Base-Base interactions energy: -218.608 where: short stacking energy: -86.896 Base-Backbone interact. energy: -0.389 local terms energy: -82.410975 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -303.825137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.825137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.825137 (E_RNA) where: Base-Base interactions energy: -224.878 where: short stacking energy: -76.772 Base-Backbone interact. energy: -0.850 local terms energy: -78.097805 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -280.881782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.881782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.881782 (E_RNA) where: Base-Base interactions energy: -197.908 where: short stacking energy: -77.989 Base-Backbone interact. energy: -1.323 local terms energy: -81.650998 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -239.096601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.096601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.096601 (E_RNA) where: Base-Base interactions energy: -157.742 where: short stacking energy: -62.318 Base-Backbone interact. energy: 0.535 local terms energy: -81.890068 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -205.693510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.693510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.693510 (E_RNA) where: Base-Base interactions energy: -144.651 where: short stacking energy: -58.422 Base-Backbone interact. energy: -0.201 local terms energy: -62.452813 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -161.278504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.278504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.278504 (E_RNA) where: Base-Base interactions energy: -100.477 where: short stacking energy: -59.350 Base-Backbone interact. energy: -0.399 local terms energy: -60.402681 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -6.742 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: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -111.203578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.203578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.203578 (E_RNA) where: Base-Base interactions energy: -57.764 where: short stacking energy: -27.114 Base-Backbone interact. energy: -0.371 local terms energy: -53.067830 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -0.538 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: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -420.373514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.373514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.373514 (E_RNA) where: Base-Base interactions energy: -314.249 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.284 local terms energy: -106.250131 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -303.377024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.377024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.377024 (E_RNA) where: Base-Base interactions energy: -209.224 where: short stacking energy: -79.465 Base-Backbone interact. energy: -1.944 local terms energy: -92.208958 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -283.673423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.673423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.673423 (E_RNA) where: Base-Base interactions energy: -197.010 where: short stacking energy: -77.719 Base-Backbone interact. energy: -0.150 local terms energy: -86.513373 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -17.624 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: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -304.901775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.901775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.901775 (E_RNA) where: Base-Base interactions energy: -218.071 where: short stacking energy: -74.188 Base-Backbone interact. energy: -1.476 local terms energy: -85.354451 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -10.351 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: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -217.076483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.076483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.076483 (E_RNA) where: Base-Base interactions energy: -147.583 where: short stacking energy: -68.434 Base-Backbone interact. energy: -0.312 local terms energy: -69.181573 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -15.457 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: 5 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -235.876777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.876777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.876777 (E_RNA) where: Base-Base interactions energy: -157.551 where: short stacking energy: -66.718 Base-Backbone interact. energy: -0.217 local terms energy: -78.109184 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -117.663941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.663941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.663941 (E_RNA) where: Base-Base interactions energy: -57.280 where: short stacking energy: -23.495 Base-Backbone interact. energy: 0.628 local terms energy: -61.100428 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: 0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -149.855401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.855401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.855401 (E_RNA) where: Base-Base interactions energy: -78.586 where: short stacking energy: -34.965 Base-Backbone interact. energy: -0.615 local terms energy: -70.655056 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -10.131 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -422.977004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.977004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.977004 (E_RNA) where: Base-Base interactions energy: -312.328 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.257 local terms energy: -110.559663 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -31.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -297.627644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.627644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.627644 (E_RNA) where: Base-Base interactions energy: -208.758 where: short stacking energy: -74.984 Base-Backbone interact. energy: -1.338 local terms energy: -87.531694 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -295.228698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.228698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.228698 (E_RNA) where: Base-Base interactions energy: -207.931 where: short stacking energy: -81.917 Base-Backbone interact. energy: -0.107 local terms energy: -87.190716 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -19.348 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: 2 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -289.800326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.800326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.800326 (E_RNA) where: Base-Base interactions energy: -209.082 where: short stacking energy: -75.508 Base-Backbone interact. energy: -0.870 local terms energy: -79.847711 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -237.846057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.846057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.846057 (E_RNA) where: Base-Base interactions energy: -155.198 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.366 local terms energy: -83.012209 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -221.008273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008273 (E_RNA) where: Base-Base interactions energy: -162.138 where: short stacking energy: -61.635 Base-Backbone interact. energy: -0.645 local terms energy: -58.224984 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -6.207 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: 1 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -141.355445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.355445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.355445 (E_RNA) where: Base-Base interactions energy: -82.898 where: short stacking energy: -42.098 Base-Backbone interact. energy: 0.164 local terms energy: -59.168115 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -156.799784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.799784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.799784 (E_RNA) where: Base-Base interactions energy: -91.617 where: short stacking energy: -44.665 Base-Backbone interact. energy: -0.221 local terms energy: -66.610779 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -430.526655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.526655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.526655 (E_RNA) where: Base-Base interactions energy: -319.394 where: short stacking energy: -121.340 Base-Backbone interact. energy: -0.042 local terms energy: -111.373662 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -284.605360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.605360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.605360 (E_RNA) where: Base-Base interactions energy: -197.224 where: short stacking energy: -78.478 Base-Backbone interact. energy: -0.325 local terms energy: -87.056558 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -16.712 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: 2 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -303.890186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.890186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.890186 (E_RNA) where: Base-Base interactions energy: -221.521 where: short stacking energy: -78.774 Base-Backbone interact. energy: -0.299 local terms energy: -82.070211 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -289.800273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.800273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.800273 (E_RNA) where: Base-Base interactions energy: -203.684 where: short stacking energy: -75.629 Base-Backbone interact. energy: 0.462 local terms energy: -86.578871 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -248.425015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.425015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.425015 (E_RNA) where: Base-Base interactions energy: -173.878 where: short stacking energy: -76.746 Base-Backbone interact. energy: -0.553 local terms energy: -73.994681 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -2.483 tors. eta vs tors. theta energy: -16.833 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: 8 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -221.213660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.213660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.213660 (E_RNA) where: Base-Base interactions energy: -151.323 where: short stacking energy: -63.849 Base-Backbone interact. energy: -0.405 local terms energy: -70.812304 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -11.473 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -11.660 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: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -168.320266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.320266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.320266 (E_RNA) where: Base-Base interactions energy: -94.404 where: short stacking energy: -37.387 Base-Backbone interact. energy: -0.318 local terms energy: -73.598479 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -136.397753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.397753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.397753 (E_RNA) where: Base-Base interactions energy: -85.933 where: short stacking energy: -38.683 Base-Backbone interact. energy: -0.158 local terms energy: -50.306818 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: 6.380 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: 237 Temperature: 0.900000 Total energy: -427.587993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.587993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.587993 (E_RNA) where: Base-Base interactions energy: -311.702 where: short stacking energy: -121.417 Base-Backbone interact. energy: -0.000 local terms energy: -116.265615 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -308.064203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.064203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.064203 (E_RNA) where: Base-Base interactions energy: -224.710 where: short stacking energy: -76.351 Base-Backbone interact. energy: 0.867 local terms energy: -84.472177 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -13.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -296.683992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.683992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.683992 (E_RNA) where: Base-Base interactions energy: -213.509 where: short stacking energy: -84.163 Base-Backbone interact. energy: -0.105 local terms energy: -83.111706 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -283.733168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.733168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.733168 (E_RNA) where: Base-Base interactions energy: -207.293 where: short stacking energy: -74.733 Base-Backbone interact. energy: -1.075 local terms energy: -75.364342 where: bonds (distance) C4'-P energy: -9.235 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -233.295121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.295121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.295121 (E_RNA) where: Base-Base interactions energy: -165.354 where: short stacking energy: -67.130 Base-Backbone interact. energy: 2.930 local terms energy: -71.413796 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -207.036678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.036678 (E_RNA) where: Base-Base interactions energy: -139.489 where: short stacking energy: -58.331 Base-Backbone interact. energy: -1.725 local terms energy: -66.633606 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -175.992957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.992957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.992957 (E_RNA) where: Base-Base interactions energy: -115.420 where: short stacking energy: -52.179 Base-Backbone interact. energy: -0.400 local terms energy: -60.172700 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -140.432033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.432033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.432033 (E_RNA) where: Base-Base interactions energy: -88.848 where: short stacking energy: -30.186 Base-Backbone interact. energy: -0.383 local terms energy: -51.200890 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: 5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -421.234580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.234580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.234580 (E_RNA) where: Base-Base interactions energy: -314.805 where: short stacking energy: -121.537 Base-Backbone interact. energy: -0.000 local terms energy: -106.429110 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -314.860229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.860229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.860229 (E_RNA) where: Base-Base interactions energy: -229.643 where: short stacking energy: -83.825 Base-Backbone interact. energy: -0.486 local terms energy: -84.730975 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -298.578743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.578743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.578743 (E_RNA) where: Base-Base interactions energy: -211.940 where: short stacking energy: -86.159 Base-Backbone interact. energy: -0.193 local terms energy: -86.872619 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -276.405841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.405841 (E_RNA) where: Base-Base interactions energy: -199.906 where: short stacking energy: -79.057 Base-Backbone interact. energy: -0.018 local terms energy: -77.403676 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -217.582916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.582916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.582916 (E_RNA) where: Base-Base interactions energy: -146.304 where: short stacking energy: -69.784 Base-Backbone interact. energy: -0.194 local terms energy: -71.507595 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -11.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -229.166112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.166112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.166112 (E_RNA) where: Base-Base interactions energy: -157.773 where: short stacking energy: -65.257 Base-Backbone interact. energy: -0.158 local terms energy: -71.478765 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -121.779459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.779459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.779459 (E_RNA) where: Base-Base interactions energy: -60.239 where: short stacking energy: -36.768 Base-Backbone interact. energy: 0.693 local terms energy: -62.233595 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: 3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -140.957985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.957985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.957985 (E_RNA) where: Base-Base interactions energy: -78.902 where: short stacking energy: -33.716 Base-Backbone interact. energy: -0.937 local terms energy: -61.118989 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: 2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -425.927413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.927413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.927413 (E_RNA) where: Base-Base interactions energy: -319.910 where: short stacking energy: -121.891 Base-Backbone interact. energy: -0.657 local terms energy: -105.360232 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -32.717 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -314.767342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.767342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.767342 (E_RNA) where: Base-Base interactions energy: -220.328 where: short stacking energy: -77.934 Base-Backbone interact. energy: -0.511 local terms energy: -93.928419 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -307.309785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.309785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.309785 (E_RNA) where: Base-Base interactions energy: -217.399 where: short stacking energy: -90.020 Base-Backbone interact. energy: -0.063 local terms energy: -90.913626 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -280.501887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.501887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.501887 (E_RNA) where: Base-Base interactions energy: -191.873 where: short stacking energy: -75.234 Base-Backbone interact. energy: -0.728 local terms energy: -87.900785 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -15.544 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: 8 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -206.270843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.270843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.270843 (E_RNA) where: Base-Base interactions energy: -134.332 where: short stacking energy: -63.693 Base-Backbone interact. energy: -0.362 local terms energy: -73.391714 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -228.698240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.698240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.698240 (E_RNA) where: Base-Base interactions energy: -158.675 where: short stacking energy: -65.709 Base-Backbone interact. energy: -0.443 local terms energy: -69.580356 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -120.641719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.641719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.641719 (E_RNA) where: Base-Base interactions energy: -69.241 where: short stacking energy: -35.235 Base-Backbone interact. energy: -0.063 local terms energy: -51.337721 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: 4.513 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: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -150.351655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.351655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.351655 (E_RNA) where: Base-Base interactions energy: -87.734 where: short stacking energy: -42.334 Base-Backbone interact. energy: 0.185 local terms energy: -62.802901 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -421.234060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.234060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.234060 (E_RNA) where: Base-Base interactions energy: -310.000 where: short stacking energy: -122.083 Base-Backbone interact. energy: -0.313 local terms energy: -110.920686 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -322.227711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.227711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.227711 (E_RNA) where: Base-Base interactions energy: -232.523 where: short stacking energy: -83.156 Base-Backbone interact. energy: -0.812 local terms energy: -88.893180 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -14.438 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: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -284.869860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.869860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.869860 (E_RNA) where: Base-Base interactions energy: -204.544 where: short stacking energy: -77.424 Base-Backbone interact. energy: -1.363 local terms energy: -80.359190 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -289.616239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.616239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.616239 (E_RNA) where: Base-Base interactions energy: -206.749 where: short stacking energy: -83.866 Base-Backbone interact. energy: -0.121 local terms energy: -82.922193 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -241.249020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.249020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.249020 (E_RNA) where: Base-Base interactions energy: -161.942 where: short stacking energy: -65.469 Base-Backbone interact. energy: -0.550 local terms energy: -78.756439 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -10.087 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: 8 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -205.567546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.567546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.567546 (E_RNA) where: Base-Base interactions energy: -133.918 where: short stacking energy: -65.104 Base-Backbone interact. energy: -0.681 local terms energy: -71.884865 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -152.579226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.579226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.579226 (E_RNA) where: Base-Base interactions energy: -96.499 where: short stacking energy: -29.721 Base-Backbone interact. energy: -0.717 local terms energy: -55.363067 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: 8.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -113.799036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.799036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.799036 (E_RNA) where: Base-Base interactions energy: -59.762 where: short stacking energy: -21.773 Base-Backbone interact. energy: -0.024 local terms energy: -54.288556 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: 5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -419.625439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.625439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.625439 (E_RNA) where: Base-Base interactions energy: -315.474 where: short stacking energy: -123.268 Base-Backbone interact. energy: -0.000 local terms energy: -104.151041 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -310.499107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.499107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.499107 (E_RNA) where: Base-Base interactions energy: -222.202 where: short stacking energy: -81.244 Base-Backbone interact. energy: -0.229 local terms energy: -88.067451 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -18.338 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: 241 Temperature: 1.028571 Total energy: -284.159170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.159170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.159170 (E_RNA) where: Base-Base interactions energy: -200.708 where: short stacking energy: -74.415 Base-Backbone interact. energy: 0.145 local terms energy: -84.189733 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -302.080108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.080108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.080108 (E_RNA) where: Base-Base interactions energy: -217.079 where: short stacking energy: -82.900 Base-Backbone interact. energy: -0.340 local terms energy: -84.660418 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -16.525 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: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -240.700654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.700654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.700654 (E_RNA) where: Base-Base interactions energy: -164.045 where: short stacking energy: -72.466 Base-Backbone interact. energy: -0.429 local terms energy: -76.226848 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -13.596 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: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -206.979703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.979703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.979703 (E_RNA) where: Base-Base interactions energy: -132.946 where: short stacking energy: -64.175 Base-Backbone interact. energy: 0.570 local terms energy: -74.604516 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -15.943 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: 3 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -158.146635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.146635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.146635 (E_RNA) where: Base-Base interactions energy: -97.769 where: short stacking energy: -57.341 Base-Backbone interact. energy: -0.233 local terms energy: -60.144256 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -9.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -134.959206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.959206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.959206 (E_RNA) where: Base-Base interactions energy: -77.537 where: short stacking energy: -46.313 Base-Backbone interact. energy: -0.225 local terms energy: -57.197313 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -421.940702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.940702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.940702 (E_RNA) where: Base-Base interactions energy: -317.604 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.001 local terms energy: -104.336094 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -16.456 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: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -310.587518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.587518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.587518 (E_RNA) where: Base-Base interactions energy: -227.991 where: short stacking energy: -75.468 Base-Backbone interact. energy: -0.730 local terms energy: -81.866481 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -11.312 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: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -319.776579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.776579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.776579 (E_RNA) where: Base-Base interactions energy: -225.480 where: short stacking energy: -87.937 Base-Backbone interact. energy: -0.810 local terms energy: -93.486298 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -286.210891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.210891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.210891 (E_RNA) where: Base-Base interactions energy: -208.486 where: short stacking energy: -82.331 Base-Backbone interact. energy: 0.214 local terms energy: -77.938477 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -14.516 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: 5 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -244.549062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.549062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.549062 (E_RNA) where: Base-Base interactions energy: -156.466 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.764 local terms energy: -87.318461 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -15.906 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: 8 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -220.282310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.282310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.282310 (E_RNA) where: Base-Base interactions energy: -139.324 where: short stacking energy: -59.958 Base-Backbone interact. energy: -0.836 local terms energy: -80.122663 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -15.303 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: 1 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -134.625674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.625674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.625674 (E_RNA) where: Base-Base interactions energy: -73.192 where: short stacking energy: -35.381 Base-Backbone interact. energy: -0.673 local terms energy: -60.760525 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -135.054290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.054290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.054290 (E_RNA) where: Base-Base interactions energy: -73.046 where: short stacking energy: -27.699 Base-Backbone interact. energy: 2.395 local terms energy: -64.949462 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -438.789998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.789998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.789998 (E_RNA) where: Base-Base interactions energy: -330.058 where: short stacking energy: -123.945 Base-Backbone interact. energy: -0.000 local terms energy: -108.732320 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -323.311138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.311138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.311138 (E_RNA) where: Base-Base interactions energy: -235.846 where: short stacking energy: -92.583 Base-Backbone interact. energy: -0.238 local terms energy: -87.228048 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -310.182995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.182995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.182995 (E_RNA) where: Base-Base interactions energy: -224.900 where: short stacking energy: -83.477 Base-Backbone interact. energy: -0.296 local terms energy: -84.986225 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -15.008 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: 6 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -278.879234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.879234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.879234 (E_RNA) where: Base-Base interactions energy: -201.718 where: short stacking energy: -90.807 Base-Backbone interact. energy: 0.136 local terms energy: -78.599348 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -217.561654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.561654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.561654 (E_RNA) where: Base-Base interactions energy: -144.267 where: short stacking energy: -59.547 Base-Backbone interact. energy: -0.284 local terms energy: -73.010052 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -215.296089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.296089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.296089 (E_RNA) where: Base-Base interactions energy: -145.609 where: short stacking energy: -70.008 Base-Backbone interact. energy: 0.049 local terms energy: -71.972670 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -138.522294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.522294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.522294 (E_RNA) where: Base-Base interactions energy: -72.229 where: short stacking energy: -33.974 Base-Backbone interact. energy: -0.599 local terms energy: -65.693841 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -127.036511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.036511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.036511 (E_RNA) where: Base-Base interactions energy: -72.231 where: short stacking energy: -28.937 Base-Backbone interact. energy: -0.144 local terms energy: -55.935652 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -430.607179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.607179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.607179 (E_RNA) where: Base-Base interactions energy: -319.306 where: short stacking energy: -120.404 Base-Backbone interact. energy: -0.000 local terms energy: -111.300922 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -325.714381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.714381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.714381 (E_RNA) where: Base-Base interactions energy: -235.011 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.242 local terms energy: -90.460701 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -315.389138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.389138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.389138 (E_RNA) where: Base-Base interactions energy: -227.588 where: short stacking energy: -80.060 Base-Backbone interact. energy: 0.155 local terms energy: -87.955963 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -17.165 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -241.229664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.229664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.229664 (E_RNA) where: Base-Base interactions energy: -170.564 where: short stacking energy: -61.002 Base-Backbone interact. energy: 0.158 local terms energy: -72.187116 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -223.136522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.136522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.136522 (E_RNA) where: Base-Base interactions energy: -146.528 where: short stacking energy: -64.269 Base-Backbone interact. energy: -0.073 local terms energy: -77.143596 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -12.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -227.654115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.654115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.654115 (E_RNA) where: Base-Base interactions energy: -173.506 where: short stacking energy: -62.239 Base-Backbone interact. energy: -0.406 local terms energy: -53.742142 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -123.429864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.429864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.429864 (E_RNA) where: Base-Base interactions energy: -73.794 where: short stacking energy: -35.227 Base-Backbone interact. energy: 0.708 local terms energy: -53.178275 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: 1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -129.191784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.191784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.191784 (E_RNA) where: Base-Base interactions energy: -67.720 where: short stacking energy: -37.649 Base-Backbone interact. energy: 0.854 local terms energy: -62.325381 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -6.279 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -429.612027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.612027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.612027 (E_RNA) where: Base-Base interactions energy: -320.143 where: short stacking energy: -122.944 Base-Backbone interact. energy: -0.290 local terms energy: -109.179083 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -319.445052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.445052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.445052 (E_RNA) where: Base-Base interactions energy: -228.926 where: short stacking energy: -86.330 Base-Backbone interact. energy: -0.248 local terms energy: -90.270744 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -303.839322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.839322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.839322 (E_RNA) where: Base-Base interactions energy: -221.085 where: short stacking energy: -79.591 Base-Backbone interact. energy: -0.205 local terms energy: -82.548398 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -224.331706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.331706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.331706 (E_RNA) where: Base-Base interactions energy: -142.499 where: short stacking energy: -65.403 Base-Backbone interact. energy: -0.185 local terms energy: -81.647145 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -230.704698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.704698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.704698 (E_RNA) where: Base-Base interactions energy: -152.310 where: short stacking energy: -59.806 Base-Backbone interact. energy: -0.653 local terms energy: -79.905638 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -240.146283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.146283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.146283 (E_RNA) where: Base-Base interactions energy: -170.253 where: short stacking energy: -65.277 Base-Backbone interact. energy: 0.019 local terms energy: -69.912099 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -14.066 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: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -125.856645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.856645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.856645 (E_RNA) where: Base-Base interactions energy: -66.220 where: short stacking energy: -28.523 Base-Backbone interact. energy: 0.335 local terms energy: -62.204448 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -127.753034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.753034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.753034 (E_RNA) where: Base-Base interactions energy: -69.114 where: short stacking energy: -30.324 Base-Backbone interact. energy: 1.391 local terms energy: -60.501891 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -431.562364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.562364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.562364 (E_RNA) where: Base-Base interactions energy: -321.983 where: short stacking energy: -122.710 Base-Backbone interact. energy: -0.002 local terms energy: -109.576624 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -326.277378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.277378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.277378 (E_RNA) where: Base-Base interactions energy: -235.265 where: short stacking energy: -92.670 Base-Backbone interact. energy: -0.830 local terms energy: -90.181968 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -286.249764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.249764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.249764 (E_RNA) where: Base-Base interactions energy: -203.055 where: short stacking energy: -75.901 Base-Backbone interact. energy: -0.443 local terms energy: -82.752076 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -13.347 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: 8 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -246.035233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.035233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.035233 (E_RNA) where: Base-Base interactions energy: -162.810 where: short stacking energy: -67.127 Base-Backbone interact. energy: -0.340 local terms energy: -85.622402 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -217.616236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.616236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.616236 (E_RNA) where: Base-Base interactions energy: -150.284 where: short stacking energy: -62.068 Base-Backbone interact. energy: -1.386 local terms energy: -65.946091 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -6.568 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: 6 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -223.247971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.247971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.247971 (E_RNA) where: Base-Base interactions energy: -163.825 where: short stacking energy: -74.700 Base-Backbone interact. energy: -0.375 local terms energy: -60.428544 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -133.062055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.062055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.062055 (E_RNA) where: Base-Base interactions energy: -74.412 where: short stacking energy: -37.297 Base-Backbone interact. energy: -0.118 local terms energy: -58.531592 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -107.644352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.644352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.644352 (E_RNA) where: Base-Base interactions energy: -57.538 where: short stacking energy: -29.686 Base-Backbone interact. energy: 0.576 local terms energy: -52.746182 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: 4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -425.921867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.921867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.921867 (E_RNA) where: Base-Base interactions energy: -317.388 where: short stacking energy: -119.292 Base-Backbone interact. energy: -0.801 local terms energy: -107.732550 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -316.370704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.370704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.370704 (E_RNA) where: Base-Base interactions energy: -232.987 where: short stacking energy: -95.321 Base-Backbone interact. energy: 0.086 local terms energy: -83.469068 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -306.239692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.239692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.239692 (E_RNA) where: Base-Base interactions energy: -222.754 where: short stacking energy: -85.758 Base-Backbone interact. energy: -1.037 local terms energy: -82.448167 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -240.767843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.767843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.767843 (E_RNA) where: Base-Base interactions energy: -160.989 where: short stacking energy: -73.975 Base-Backbone interact. energy: -1.296 local terms energy: -78.801390 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -215.770691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.770691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.770691 (E_RNA) where: Base-Base interactions energy: -142.059 where: short stacking energy: -67.201 Base-Backbone interact. energy: -0.753 local terms energy: -74.576274 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -9.688 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: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -230.773739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.773739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.773739 (E_RNA) where: Base-Base interactions energy: -150.851 where: short stacking energy: -66.268 Base-Backbone interact. energy: -0.965 local terms energy: -78.957752 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -11.851 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: 1 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -121.806227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.806227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.806227 (E_RNA) where: Base-Base interactions energy: -71.108 where: short stacking energy: -37.011 Base-Backbone interact. energy: -0.255 local terms energy: -50.442975 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -122.213709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.213709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.213709 (E_RNA) where: Base-Base interactions energy: -72.103 where: short stacking energy: -32.564 Base-Backbone interact. energy: -0.358 local terms energy: -50.328153 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -9.614 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: 3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -438.208927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.208927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.208927 (E_RNA) where: Base-Base interactions energy: -323.721 where: short stacking energy: -125.064 Base-Backbone interact. energy: -0.238 local terms energy: -114.249459 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -311.290884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.290884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.290884 (E_RNA) where: Base-Base interactions energy: -221.574 where: short stacking energy: -86.885 Base-Backbone interact. energy: -0.233 local terms energy: -89.484194 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -303.001849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.001849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.001849 (E_RNA) where: Base-Base interactions energy: -218.564 where: short stacking energy: -82.618 Base-Backbone interact. energy: -0.405 local terms energy: -84.033474 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -15.190 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: 8 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -253.045191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.045191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.045191 (E_RNA) where: Base-Base interactions energy: -168.208 where: short stacking energy: -71.743 Base-Backbone interact. energy: -0.061 local terms energy: -84.913164 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -247.495325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.495325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.495325 (E_RNA) where: Base-Base interactions energy: -172.767 where: short stacking energy: -63.404 Base-Backbone interact. energy: -1.182 local terms energy: -73.546432 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -206.518002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.518002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.518002 (E_RNA) where: Base-Base interactions energy: -139.740 where: short stacking energy: -58.629 Base-Backbone interact. energy: -0.011 local terms energy: -66.766644 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -7.237 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -157.341045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.341045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.341045 (E_RNA) where: Base-Base interactions energy: -89.955 where: short stacking energy: -49.398 Base-Backbone interact. energy: -0.131 local terms energy: -67.255418 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -9.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -116.915240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.915240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.915240 (E_RNA) where: Base-Base interactions energy: -64.236 where: short stacking energy: -23.123 Base-Backbone interact. energy: -0.537 local terms energy: -52.968378 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: 4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -424.217506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.217506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.217506 (E_RNA) where: Base-Base interactions energy: -311.888 where: short stacking energy: -119.430 Base-Backbone interact. energy: -0.000 local terms energy: -112.329569 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -304.891417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.891417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.891417 (E_RNA) where: Base-Base interactions energy: -215.244 where: short stacking energy: -85.298 Base-Backbone interact. energy: -0.200 local terms energy: -89.447796 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -301.368252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.368252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.368252 (E_RNA) where: Base-Base interactions energy: -222.907 where: short stacking energy: -84.604 Base-Backbone interact. energy: -0.559 local terms energy: -77.901790 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -254.479623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.479623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.479623 (E_RNA) where: Base-Base interactions energy: -172.977 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.362 local terms energy: -81.454166 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -207.770519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.770519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.770519 (E_RNA) where: Base-Base interactions energy: -143.313 where: short stacking energy: -62.396 Base-Backbone interact. energy: -0.705 local terms energy: -63.752734 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -12.504 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: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -212.845747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.845747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.845747 (E_RNA) where: Base-Base interactions energy: -136.186 where: short stacking energy: -59.636 Base-Backbone interact. energy: 0.092 local terms energy: -76.752091 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -143.806579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.806579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.806579 (E_RNA) where: Base-Base interactions energy: -83.225 where: short stacking energy: -39.014 Base-Backbone interact. energy: -0.165 local terms energy: -60.576033 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: 2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -110.297213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.297213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.297213 (E_RNA) where: Base-Base interactions energy: -47.620 where: short stacking energy: -30.923 Base-Backbone interact. energy: -0.146 local terms energy: -65.356098 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -440.199802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.199802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.199802 (E_RNA) where: Base-Base interactions energy: -327.907 where: short stacking energy: -125.434 Base-Backbone interact. energy: -0.000 local terms energy: -112.292468 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -305.318387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.318387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.318387 (E_RNA) where: Base-Base interactions energy: -212.932 where: short stacking energy: -83.942 Base-Backbone interact. energy: -0.462 local terms energy: -91.923988 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -297.066189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.066189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.066189 (E_RNA) where: Base-Base interactions energy: -217.046 where: short stacking energy: -80.897 Base-Backbone interact. energy: 1.611 local terms energy: -81.630862 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -14.204 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: 6 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -249.006730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.006730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.006730 (E_RNA) where: Base-Base interactions energy: -175.881 where: short stacking energy: -71.918 Base-Backbone interact. energy: -0.299 local terms energy: -72.826401 where: bonds (distance) C4'-P energy: -8.967 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -14.714 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: 5 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -223.544028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.544028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.544028 (E_RNA) where: Base-Base interactions energy: -146.244 where: short stacking energy: -64.482 Base-Backbone interact. energy: -0.071 local terms energy: -77.229477 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -10.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -212.373413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.373413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.373413 (E_RNA) where: Base-Base interactions energy: -143.954 where: short stacking energy: -52.172 Base-Backbone interact. energy: -0.715 local terms energy: -67.704152 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -5.412 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: 1 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -161.495123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.495123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.495123 (E_RNA) where: Base-Base interactions energy: -108.063 where: short stacking energy: -58.854 Base-Backbone interact. energy: 1.176 local terms energy: -54.607917 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -8.917 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -6.207 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: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -87.132413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.132413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.132413 (E_RNA) where: Base-Base interactions energy: -28.109 where: short stacking energy: -25.822 Base-Backbone interact. energy: -0.957 local terms energy: -58.137588 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -434.463383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.463383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.463383 (E_RNA) where: Base-Base interactions energy: -328.119 where: short stacking energy: -126.196 Base-Backbone interact. energy: -0.001 local terms energy: -106.343829 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -308.746949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.746949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.746949 (E_RNA) where: Base-Base interactions energy: -223.627 where: short stacking energy: -77.955 Base-Backbone interact. energy: 1.023 local terms energy: -86.142922 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -302.930276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.930276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.930276 (E_RNA) where: Base-Base interactions energy: -215.663 where: short stacking energy: -88.529 Base-Backbone interact. energy: -0.339 local terms energy: -86.928011 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -254.484289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.484289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.484289 (E_RNA) where: Base-Base interactions energy: -177.050 where: short stacking energy: -71.469 Base-Backbone interact. energy: -0.556 local terms energy: -76.878229 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -9.441 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: 251 Temperature: 1.157143 Total energy: -244.257577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.257577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.257577 (E_RNA) where: Base-Base interactions energy: -170.253 where: short stacking energy: -75.567 Base-Backbone interact. energy: -0.359 local terms energy: -73.645595 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -13.400 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: 8 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -225.313708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.313708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.313708 (E_RNA) where: Base-Base interactions energy: -151.662 where: short stacking energy: -69.376 Base-Backbone interact. energy: 0.380 local terms energy: -74.031404 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -12.341 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: 251 Temperature: 1.285714 Total energy: -178.920906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.920906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.920906 (E_RNA) where: Base-Base interactions energy: -111.626 where: short stacking energy: -69.815 Base-Backbone interact. energy: -0.246 local terms energy: -67.048888 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -109.508273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.508273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.508273 (E_RNA) where: Base-Base interactions energy: -56.980 where: short stacking energy: -18.694 Base-Backbone interact. energy: -0.282 local terms energy: -52.686691 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: 2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -427.158148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.158148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.158148 (E_RNA) where: Base-Base interactions energy: -315.519 where: short stacking energy: -120.881 Base-Backbone interact. energy: -0.000 local terms energy: -111.639210 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -321.749476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.749476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.749476 (E_RNA) where: Base-Base interactions energy: -231.788 where: short stacking energy: -82.054 Base-Backbone interact. energy: -0.860 local terms energy: -89.101986 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -305.671186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.671186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.671186 (E_RNA) where: Base-Base interactions energy: -214.773 where: short stacking energy: -86.047 Base-Backbone interact. energy: -0.801 local terms energy: -90.096835 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -252.916194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.916194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.916194 (E_RNA) where: Base-Base interactions energy: -168.255 where: short stacking energy: -59.646 Base-Backbone interact. energy: -0.613 local terms energy: -84.048080 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -8.328 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: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -238.342347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.342347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.342347 (E_RNA) where: Base-Base interactions energy: -154.384 where: short stacking energy: -66.761 Base-Backbone interact. energy: -0.492 local terms energy: -83.466430 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -12.049 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: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -229.500674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.500674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.500674 (E_RNA) where: Base-Base interactions energy: -148.768 where: short stacking energy: -76.529 Base-Backbone interact. energy: -0.911 local terms energy: -80.186897 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -134.163858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.163858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.163858 (E_RNA) where: Base-Base interactions energy: -76.400 where: short stacking energy: -26.155 Base-Backbone interact. energy: -0.219 local terms energy: -58.701138 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: 2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -102.371432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.371432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.371432 (E_RNA) where: Base-Base interactions energy: -47.255 where: short stacking energy: -25.524 Base-Backbone interact. energy: -0.667 local terms energy: -54.905356 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -429.455005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.455005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.455005 (E_RNA) where: Base-Base interactions energy: -314.277 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.692 local terms energy: -114.486120 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -33.086 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: 4 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -317.158680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.158680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.158680 (E_RNA) where: Base-Base interactions energy: -220.851 where: short stacking energy: -89.940 Base-Backbone interact. energy: -1.395 local terms energy: -94.912979 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -302.671064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.671064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.671064 (E_RNA) where: Base-Base interactions energy: -227.241 where: short stacking energy: -85.074 Base-Backbone interact. energy: 0.983 local terms energy: -76.817081 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -229.507633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.507633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.507633 (E_RNA) where: Base-Base interactions energy: -154.608 where: short stacking energy: -75.241 Base-Backbone interact. energy: -0.787 local terms energy: -74.112685 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -264.762641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.762641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.762641 (E_RNA) where: Base-Base interactions energy: -184.036 where: short stacking energy: -67.691 Base-Backbone interact. energy: 2.475 local terms energy: -83.201312 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -217.990173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.990173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.990173 (E_RNA) where: Base-Base interactions energy: -149.006 where: short stacking energy: -56.391 Base-Backbone interact. energy: -1.398 local terms energy: -67.585723 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -170.190684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.190684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.190684 (E_RNA) where: Base-Base interactions energy: -117.171 where: short stacking energy: -47.445 Base-Backbone interact. energy: -0.146 local terms energy: -57.078540 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -82.025511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.025511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.025511 (E_RNA) where: Base-Base interactions energy: -31.418 where: short stacking energy: -20.398 Base-Backbone interact. energy: 2.095 local terms energy: -52.702490 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: 8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -432.657957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.657957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.657957 (E_RNA) where: Base-Base interactions energy: -319.079 where: short stacking energy: -119.449 Base-Backbone interact. energy: -0.000 local terms energy: -113.578972 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -31.865 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: 4 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -319.997512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.997512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.997512 (E_RNA) where: Base-Base interactions energy: -226.254 where: short stacking energy: -91.002 Base-Backbone interact. energy: -0.971 local terms energy: -92.772385 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -21.277 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: 2 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -302.352651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.352651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.352651 (E_RNA) where: Base-Base interactions energy: -221.835 where: short stacking energy: -79.076 Base-Backbone interact. energy: -0.663 local terms energy: -79.854602 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -12.619 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: 5 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -235.305575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.305575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.305575 (E_RNA) where: Base-Base interactions energy: -164.863 where: short stacking energy: -69.708 Base-Backbone interact. energy: 0.856 local terms energy: -71.299310 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -6.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -249.060140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.060140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.060140 (E_RNA) where: Base-Base interactions energy: -171.884 where: short stacking energy: -63.964 Base-Backbone interact. energy: 0.319 local terms energy: -77.495355 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -10.671 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: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -208.958944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.958944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.958944 (E_RNA) where: Base-Base interactions energy: -140.422 where: short stacking energy: -56.160 Base-Backbone interact. energy: -0.402 local terms energy: -68.134730 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -153.996685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.996685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.996685 (E_RNA) where: Base-Base interactions energy: -104.390 where: short stacking energy: -40.453 Base-Backbone interact. energy: -0.176 local terms energy: -49.430420 where: bonds (distance) C4'-P energy: -6.465 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -6.799 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: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -88.432750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.432750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.432750 (E_RNA) where: Base-Base interactions energy: -39.924 where: short stacking energy: -31.832 Base-Backbone interact. energy: -0.544 local terms energy: -48.928158 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -4.220 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -422.544363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.544363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.544363 (E_RNA) where: Base-Base interactions energy: -319.853 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.238 local terms energy: -102.452633 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -33.512 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: 4 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -308.775877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.775877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.775877 (E_RNA) where: Base-Base interactions energy: -227.764 where: short stacking energy: -88.294 Base-Backbone interact. energy: -1.004 local terms energy: -80.007014 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -17.431 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: 2 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -304.951713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.951713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.951713 (E_RNA) where: Base-Base interactions energy: -224.424 where: short stacking energy: -83.907 Base-Backbone interact. energy: -0.746 local terms energy: -79.780892 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -234.467541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.467541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.467541 (E_RNA) where: Base-Base interactions energy: -162.907 where: short stacking energy: -69.300 Base-Backbone interact. energy: -0.236 local terms energy: -71.324181 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -10.243 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: 6 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -223.146847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.146847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.146847 (E_RNA) where: Base-Base interactions energy: -153.511 where: short stacking energy: -61.878 Base-Backbone interact. energy: -1.073 local terms energy: -68.563544 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -222.119663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.119663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.119663 (E_RNA) where: Base-Base interactions energy: -151.755 where: short stacking energy: -56.813 Base-Backbone interact. energy: 0.484 local terms energy: -70.848593 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -157.288451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.288451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.288451 (E_RNA) where: Base-Base interactions energy: -98.869 where: short stacking energy: -36.904 Base-Backbone interact. energy: -0.035 local terms energy: -58.635444 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -8.886 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: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -85.203111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.203111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.203111 (E_RNA) where: Base-Base interactions energy: -33.713 where: short stacking energy: -25.203 Base-Backbone interact. energy: -1.358 local terms energy: -50.132573 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: 5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -429.349949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.349949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.349949 (E_RNA) where: Base-Base interactions energy: -318.608 where: short stacking energy: -119.923 Base-Backbone interact. energy: -0.000 local terms energy: -110.741720 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -304.543382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.543382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.543382 (E_RNA) where: Base-Base interactions energy: -217.521 where: short stacking energy: -92.372 Base-Backbone interact. energy: -1.053 local terms energy: -85.969187 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -19.901 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: 2 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -297.627934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.627934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.627934 (E_RNA) where: Base-Base interactions energy: -220.906 where: short stacking energy: -76.370 Base-Backbone interact. energy: -0.987 local terms energy: -75.734907 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -13.107 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: 5 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -230.185991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.185991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.185991 (E_RNA) where: Base-Base interactions energy: -161.669 where: short stacking energy: -66.754 Base-Backbone interact. energy: 0.989 local terms energy: -69.506577 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -216.488889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.488889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.488889 (E_RNA) where: Base-Base interactions energy: -139.026 where: short stacking energy: -57.961 Base-Backbone interact. energy: -0.824 local terms energy: -76.638256 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -15.806 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: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -242.222679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.222679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.222679 (E_RNA) where: Base-Base interactions energy: -163.019 where: short stacking energy: -68.965 Base-Backbone interact. energy: 0.647 local terms energy: -79.850290 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -159.706580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.706580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.706580 (E_RNA) where: Base-Base interactions energy: -97.159 where: short stacking energy: -45.089 Base-Backbone interact. energy: -0.210 local terms energy: -63.888748 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -82.593659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.593659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.593659 (E_RNA) where: Base-Base interactions energy: -26.406 where: short stacking energy: -25.612 Base-Backbone interact. energy: -0.577 local terms energy: -56.244299 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: 6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -425.947872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.947872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.947872 (E_RNA) where: Base-Base interactions energy: -314.771 where: short stacking energy: -114.996 Base-Backbone interact. energy: -0.000 local terms energy: -111.176993 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -309.014286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.014286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.014286 (E_RNA) where: Base-Base interactions energy: -222.743 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.316 local terms energy: -86.005687 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -308.595551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.595551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.595551 (E_RNA) where: Base-Base interactions energy: -224.801 where: short stacking energy: -77.909 Base-Backbone interact. energy: -2.201 local terms energy: -81.593745 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -11.093 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: 257 Temperature: 1.092857 Total energy: -238.605256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.605256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.605256 (E_RNA) where: Base-Base interactions energy: -172.413 where: short stacking energy: -78.803 Base-Backbone interact. energy: -0.599 local terms energy: -65.593432 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -14.050 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: 257 Temperature: 1.157143 Total energy: -225.331933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.331933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.331933 (E_RNA) where: Base-Base interactions energy: -147.824 where: short stacking energy: -59.836 Base-Backbone interact. energy: -0.261 local terms energy: -77.246334 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -10.696 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: 6 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -255.799337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.799337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.799337 (E_RNA) where: Base-Base interactions energy: -175.340 where: short stacking energy: -77.330 Base-Backbone interact. energy: -0.917 local terms energy: -79.542714 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -158.536045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.536045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.536045 (E_RNA) where: Base-Base interactions energy: -85.734 where: short stacking energy: -40.601 Base-Backbone interact. energy: -0.419 local terms energy: -72.383276 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -1.273 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: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -84.254868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.254868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.254868 (E_RNA) where: Base-Base interactions energy: -39.787 where: short stacking energy: -30.730 Base-Backbone interact. energy: -0.489 local terms energy: -43.979192 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: 1.524 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -2.855 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: 258 Temperature: 0.900000 Total energy: -425.348197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.348197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.348197 (E_RNA) where: Base-Base interactions energy: -316.217 where: short stacking energy: -117.150 Base-Backbone interact. energy: -0.163 local terms energy: -108.968574 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -305.783864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.783864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.783864 (E_RNA) where: Base-Base interactions energy: -216.961 where: short stacking energy: -85.042 Base-Backbone interact. energy: -0.882 local terms energy: -87.941126 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -297.208254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.208254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.208254 (E_RNA) where: Base-Base interactions energy: -226.937 where: short stacking energy: -83.110 Base-Backbone interact. energy: -0.841 local terms energy: -69.445942 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -226.118626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.118626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.118626 (E_RNA) where: Base-Base interactions energy: -141.977 where: short stacking energy: -72.602 Base-Backbone interact. energy: -0.046 local terms energy: -84.095682 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -262.020210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.020210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.020210 (E_RNA) where: Base-Base interactions energy: -179.470 where: short stacking energy: -80.974 Base-Backbone interact. energy: -0.108 local terms energy: -82.442181 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -236.371348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.371348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.371348 (E_RNA) where: Base-Base interactions energy: -161.020 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.277 local terms energy: -76.425627 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -181.655776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.655776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.655776 (E_RNA) where: Base-Base interactions energy: -105.556 where: short stacking energy: -50.380 Base-Backbone interact. energy: -0.419 local terms energy: -75.681350 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -11.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -106.198425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.198425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.198425 (E_RNA) where: Base-Base interactions energy: -54.313 where: short stacking energy: -33.179 Base-Backbone interact. energy: -0.042 local terms energy: -51.843476 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: 5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -427.748325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.748325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.748325 (E_RNA) where: Base-Base interactions energy: -311.464 where: short stacking energy: -118.911 Base-Backbone interact. energy: -0.003 local terms energy: -116.281004 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -305.286524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.286524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.286524 (E_RNA) where: Base-Base interactions energy: -219.381 where: short stacking energy: -82.876 Base-Backbone interact. energy: -0.157 local terms energy: -85.748647 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -293.409338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.409338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.409338 (E_RNA) where: Base-Base interactions energy: -213.520 where: short stacking energy: -69.304 Base-Backbone interact. energy: -1.738 local terms energy: -79.332192 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -249.988637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.988637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.988637 (E_RNA) where: Base-Base interactions energy: -178.356 where: short stacking energy: -71.292 Base-Backbone interact. energy: -1.414 local terms energy: -71.315488 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -211.563017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.563017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.563017 (E_RNA) where: Base-Base interactions energy: -142.349 where: short stacking energy: -61.766 Base-Backbone interact. energy: -0.175 local terms energy: -69.038661 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -14.490 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -236.355253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.355253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.355253 (E_RNA) where: Base-Base interactions energy: -158.400 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.188 local terms energy: -79.660553 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -157.198202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.198202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.198202 (E_RNA) where: Base-Base interactions energy: -95.239 where: short stacking energy: -47.615 Base-Backbone interact. energy: -0.097 local terms energy: -61.861909 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -5.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -98.591214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.591214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.591214 (E_RNA) where: Base-Base interactions energy: -41.853 where: short stacking energy: -35.824 Base-Backbone interact. energy: -1.439 local terms energy: -55.299564 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -7.709 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -0.226 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: 260 Temperature: 0.900000 Total energy: -423.147258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.147258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.147258 (E_RNA) where: Base-Base interactions energy: -311.181 where: short stacking energy: -117.778 Base-Backbone interact. energy: -0.292 local terms energy: -111.674463 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -16.416 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: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -313.051754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.051754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.051754 (E_RNA) where: Base-Base interactions energy: -225.110 where: short stacking energy: -85.101 Base-Backbone interact. energy: -0.396 local terms energy: -87.545227 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -296.523535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.523535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.523535 (E_RNA) where: Base-Base interactions energy: -207.006 where: short stacking energy: -75.564 Base-Backbone interact. energy: -0.467 local terms energy: -89.049907 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -9.293 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: 6 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -244.805689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.805689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.805689 (E_RNA) where: Base-Base interactions energy: -167.715 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.122 local terms energy: -76.968828 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -231.146490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.146490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.146490 (E_RNA) where: Base-Base interactions energy: -159.605 where: short stacking energy: -72.143 Base-Backbone interact. energy: -0.099 local terms energy: -71.442736 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -203.490122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.490122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.490122 (E_RNA) where: Base-Base interactions energy: -128.026 where: short stacking energy: -54.761 Base-Backbone interact. energy: -0.346 local terms energy: -75.398366 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -100.390360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.390360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.390360 (E_RNA) where: Base-Base interactions energy: -47.278 where: short stacking energy: -34.755 Base-Backbone interact. energy: -0.241 local terms energy: -54.996930 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: 3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -135.239263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.239263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.239263 (E_RNA) where: Base-Base interactions energy: -68.436 where: short stacking energy: -36.649 Base-Backbone interact. energy: -0.694 local terms energy: -66.109691 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -428.312152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.312152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.312152 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -118.858 Base-Backbone interact. energy: -0.000 local terms energy: -108.596647 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -327.442099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.442099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.442099 (E_RNA) where: Base-Base interactions energy: -240.550 where: short stacking energy: -90.531 Base-Backbone interact. energy: -0.513 local terms energy: -86.379896 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -297.792316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.792316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.792316 (E_RNA) where: Base-Base interactions energy: -216.812 where: short stacking energy: -75.896 Base-Backbone interact. energy: -0.780 local terms energy: -80.470912 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -253.266997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.266997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.266997 (E_RNA) where: Base-Base interactions energy: -174.378 where: short stacking energy: -71.735 Base-Backbone interact. energy: -0.267 local terms energy: -78.621793 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -245.100591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.100591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.100591 (E_RNA) where: Base-Base interactions energy: -158.035 where: short stacking energy: -68.008 Base-Backbone interact. energy: 1.099 local terms energy: -88.164267 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -13.044 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: 8 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -203.952974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.952974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.952974 (E_RNA) where: Base-Base interactions energy: -142.707 where: short stacking energy: -63.293 Base-Backbone interact. energy: -1.302 local terms energy: -60.672687 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -93.274596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.274596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.274596 (E_RNA) where: Base-Base interactions energy: -36.238 where: short stacking energy: -29.361 Base-Backbone interact. energy: 0.560 local terms energy: -57.597375 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: 3.584 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: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -136.984610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.984610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.984610 (E_RNA) where: Base-Base interactions energy: -75.433 where: short stacking energy: -41.492 Base-Backbone interact. energy: -0.461 local terms energy: -61.151763 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -423.583300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.583300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.583300 (E_RNA) where: Base-Base interactions energy: -316.217 where: short stacking energy: -119.059 Base-Backbone interact. energy: -0.000 local terms energy: -107.558129 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -311.214461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.214461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.214461 (E_RNA) where: Base-Base interactions energy: -219.538 where: short stacking energy: -81.212 Base-Backbone interact. energy: -0.377 local terms energy: -91.299993 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -16.495 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: 2 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -297.558109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.558109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.558109 (E_RNA) where: Base-Base interactions energy: -216.086 where: short stacking energy: -81.124 Base-Backbone interact. energy: -1.334 local terms energy: -81.399715 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -11.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -243.899981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.899981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.899981 (E_RNA) where: Base-Base interactions energy: -174.028 where: short stacking energy: -73.314 Base-Backbone interact. energy: -0.659 local terms energy: -69.212741 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -13.453 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: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -230.108363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.108363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.108363 (E_RNA) where: Base-Base interactions energy: -158.937 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.006 local terms energy: -71.165529 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -0.989 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -211.880530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.880530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.880530 (E_RNA) where: Base-Base interactions energy: -139.447 where: short stacking energy: -58.066 Base-Backbone interact. energy: -0.667 local terms energy: -71.766574 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -143.958739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.958739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.958739 (E_RNA) where: Base-Base interactions energy: -86.038 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.435 local terms energy: -57.486129 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -89.072037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.072037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.072037 (E_RNA) where: Base-Base interactions energy: -38.103 where: short stacking energy: -39.003 Base-Backbone interact. energy: -0.714 local terms energy: -50.254900 where: bonds (distance) C4'-P energy: -8.926 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -425.866952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.866952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.866952 (E_RNA) where: Base-Base interactions energy: -318.069 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.041 local terms energy: -107.988046 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -316.565473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.565473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.565473 (E_RNA) where: Base-Base interactions energy: -220.396 where: short stacking energy: -82.421 Base-Backbone interact. energy: -0.366 local terms energy: -95.804124 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -18.826 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: 2 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -301.593833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.593833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.593833 (E_RNA) where: Base-Base interactions energy: -225.674 where: short stacking energy: -76.892 Base-Backbone interact. energy: -1.036 local terms energy: -76.197205 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -243.787619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.787619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.787619 (E_RNA) where: Base-Base interactions energy: -162.722 where: short stacking energy: -63.900 Base-Backbone interact. energy: -0.967 local terms energy: -80.097787 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -226.237282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.237282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.237282 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -59.413 Base-Backbone interact. energy: -0.035 local terms energy: -69.490688 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -9.127 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: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -221.526304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.526304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.526304 (E_RNA) where: Base-Base interactions energy: -152.766 where: short stacking energy: -72.353 Base-Backbone interact. energy: 1.044 local terms energy: -69.804998 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -146.700097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.700097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.700097 (E_RNA) where: Base-Base interactions energy: -77.059 where: short stacking energy: -29.360 Base-Backbone interact. energy: -0.267 local terms energy: -69.373822 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -98.041340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.041340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.041340 (E_RNA) where: Base-Base interactions energy: -42.241 where: short stacking energy: -29.527 Base-Backbone interact. energy: -0.132 local terms energy: -55.667785 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -426.171855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.171855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.171855 (E_RNA) where: Base-Base interactions energy: -320.830 where: short stacking energy: -121.520 Base-Backbone interact. energy: -0.123 local terms energy: -106.444692 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -315.869225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.869225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.869225 (E_RNA) where: Base-Base interactions energy: -229.317 where: short stacking energy: -86.278 Base-Backbone interact. energy: 0.454 local terms energy: -87.006787 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -18.294 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: 2 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -292.925619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.925619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.925619 (E_RNA) where: Base-Base interactions energy: -215.345 where: short stacking energy: -77.860 Base-Backbone interact. energy: -0.551 local terms energy: -77.761329 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -10.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -249.062210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.062210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.062210 (E_RNA) where: Base-Base interactions energy: -176.291 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.219 local terms energy: -72.607524 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -235.734317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.734317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.734317 (E_RNA) where: Base-Base interactions energy: -152.215 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.164 local terms energy: -83.355545 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -217.825992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.825992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.825992 (E_RNA) where: Base-Base interactions energy: -148.234 where: short stacking energy: -65.880 Base-Backbone interact. energy: 1.923 local terms energy: -71.819532 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -10.740 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -157.550120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.550120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.550120 (E_RNA) where: Base-Base interactions energy: -104.977 where: short stacking energy: -45.511 Base-Backbone interact. energy: 0.397 local terms energy: -52.970198 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -3.747 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -94.052246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.052246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.052246 (E_RNA) where: Base-Base interactions energy: -44.053 where: short stacking energy: -27.199 Base-Backbone interact. energy: -1.796 local terms energy: -48.202785 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -5.456 flat angles P-C4'-P energy: -6.120 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -427.905945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.905945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.905945 (E_RNA) where: Base-Base interactions energy: -322.601 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.041 local terms energy: -106.184741 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -15.499 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: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -316.579588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.579588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.579588 (E_RNA) where: Base-Base interactions energy: -219.024 where: short stacking energy: -89.912 Base-Backbone interact. energy: -0.656 local terms energy: -96.900068 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -284.531108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.531108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.531108 (E_RNA) where: Base-Base interactions energy: -204.107 where: short stacking energy: -75.874 Base-Backbone interact. energy: -0.800 local terms energy: -79.627793 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -269.545912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.545912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.545912 (E_RNA) where: Base-Base interactions energy: -186.202 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.572 local terms energy: -82.772010 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -224.692203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.692203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.692203 (E_RNA) where: Base-Base interactions energy: -148.538 where: short stacking energy: -61.311 Base-Backbone interact. energy: -1.463 local terms energy: -74.691646 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -216.830448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.830448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.830448 (E_RNA) where: Base-Base interactions energy: -151.438 where: short stacking energy: -64.618 Base-Backbone interact. energy: -0.501 local terms energy: -64.891879 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -10.131 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: 1 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -161.272309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.272309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.272309 (E_RNA) where: Base-Base interactions energy: -98.083 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.267 local terms energy: -62.922573 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -10.402 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -6.895 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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -94.973605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.973605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.973605 (E_RNA) where: Base-Base interactions energy: -31.325 where: short stacking energy: -29.729 Base-Backbone interact. energy: -0.702 local terms energy: -64.671825 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -9.300 flat angles P-C4'-P energy: -13.528 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: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -423.757594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.757594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.757594 (E_RNA) where: Base-Base interactions energy: -315.596 where: short stacking energy: -118.371 Base-Backbone interact. energy: -0.127 local terms energy: -108.540304 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -315.424401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.424401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.424401 (E_RNA) where: Base-Base interactions energy: -221.278 where: short stacking energy: -95.936 Base-Backbone interact. energy: -0.669 local terms energy: -93.476637 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -22.211 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -289.786765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.786765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.786765 (E_RNA) where: Base-Base interactions energy: -209.558 where: short stacking energy: -77.455 Base-Backbone interact. energy: 0.852 local terms energy: -81.080797 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -261.061534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.061534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.061534 (E_RNA) where: Base-Base interactions energy: -180.284 where: short stacking energy: -73.796 Base-Backbone interact. energy: -0.727 local terms energy: -80.050360 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -19.085 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: 8 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -229.131711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.131711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.131711 (E_RNA) where: Base-Base interactions energy: -168.704 where: short stacking energy: -61.657 Base-Backbone interact. energy: 0.838 local terms energy: -61.266453 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -11.912 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: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -219.203471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.203471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.203471 (E_RNA) where: Base-Base interactions energy: -145.403 where: short stacking energy: -59.297 Base-Backbone interact. energy: 1.217 local terms energy: -75.017167 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -145.541100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.541100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.541100 (E_RNA) where: Base-Base interactions energy: -86.140 where: short stacking energy: -40.862 Base-Backbone interact. energy: -0.315 local terms energy: -59.886536 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -10.088 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -85.527364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.527364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.527364 (E_RNA) where: Base-Base interactions energy: -32.097 where: short stacking energy: -27.753 Base-Backbone interact. energy: 0.917 local terms energy: -54.347589 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -423.105028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.105028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.105028 (E_RNA) where: Base-Base interactions energy: -310.065 where: short stacking energy: -119.154 Base-Backbone interact. energy: -0.002 local terms energy: -113.088828 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -330.669151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.669151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.669151 (E_RNA) where: Base-Base interactions energy: -234.541 where: short stacking energy: -94.278 Base-Backbone interact. energy: -0.519 local terms energy: -95.617210 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -296.637472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.637472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.637472 (E_RNA) where: Base-Base interactions energy: -212.400 where: short stacking energy: -76.131 Base-Backbone interact. energy: -1.804 local terms energy: -82.490950 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -254.415313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.415313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.415313 (E_RNA) where: Base-Base interactions energy: -176.103 where: short stacking energy: -64.867 Base-Backbone interact. energy: -0.384 local terms energy: -77.929144 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -9.835 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: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -234.630574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.630574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.630574 (E_RNA) where: Base-Base interactions energy: -155.726 where: short stacking energy: -58.840 Base-Backbone interact. energy: -0.007 local terms energy: -79.476181 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -207.925813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.925813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.925813 (E_RNA) where: Base-Base interactions energy: -139.381 where: short stacking energy: -65.594 Base-Backbone interact. energy: 0.533 local terms energy: -69.077357 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -151.502616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.502616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.502616 (E_RNA) where: Base-Base interactions energy: -97.646 where: short stacking energy: -56.132 Base-Backbone interact. energy: 5.410 local terms energy: -59.697096 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -107.319916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.319916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.319916 (E_RNA) where: Base-Base interactions energy: -43.276 where: short stacking energy: -40.353 Base-Backbone interact. energy: 1.012 local terms energy: -65.055558 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -428.584812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.584812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.584812 (E_RNA) where: Base-Base interactions energy: -319.894 where: short stacking energy: -120.757 Base-Backbone interact. energy: -0.001 local terms energy: -108.689754 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -32.283 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: 4 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -314.481263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.481263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.481263 (E_RNA) where: Base-Base interactions energy: -222.107 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.601 local terms energy: -91.772806 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -293.887813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.887813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.887813 (E_RNA) where: Base-Base interactions energy: -210.911 where: short stacking energy: -77.014 Base-Backbone interact. energy: -1.716 local terms energy: -81.678860 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -12.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -244.544445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.544445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.544445 (E_RNA) where: Base-Base interactions energy: -171.199 where: short stacking energy: -71.814 Base-Backbone interact. energy: -0.640 local terms energy: -72.706156 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -231.589225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.589225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.589225 (E_RNA) where: Base-Base interactions energy: -145.545 where: short stacking energy: -76.754 Base-Backbone interact. energy: 0.912 local terms energy: -86.956295 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -19.615 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: 268 Temperature: 1.221429 Total energy: -215.203342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.203342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.203342 (E_RNA) where: Base-Base interactions energy: -148.475 where: short stacking energy: -61.351 Base-Backbone interact. energy: -0.413 local terms energy: -66.314478 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -5.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -162.264466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.264466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.264466 (E_RNA) where: Base-Base interactions energy: -91.178 where: short stacking energy: -40.450 Base-Backbone interact. energy: -0.622 local terms energy: -70.464610 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -7.284 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: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -85.831881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.831881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.831881 (E_RNA) where: Base-Base interactions energy: -32.240 where: short stacking energy: -22.317 Base-Backbone interact. energy: -0.270 local terms energy: -53.321853 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: 3.060 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: 269 Temperature: 0.900000 Total energy: -421.141710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.141710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.141710 (E_RNA) where: Base-Base interactions energy: -312.361 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.001 local terms energy: -108.884626 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -16.745 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: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -328.792433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.792433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.792433 (E_RNA) where: Base-Base interactions energy: -233.152 where: short stacking energy: -94.283 Base-Backbone interact. energy: -0.481 local terms energy: -95.159700 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -24.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -305.521889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.521889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.521889 (E_RNA) where: Base-Base interactions energy: -221.090 where: short stacking energy: -79.478 Base-Backbone interact. energy: -0.647 local terms energy: -83.784858 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -226.657162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.657162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.657162 (E_RNA) where: Base-Base interactions energy: -146.369 where: short stacking energy: -69.981 Base-Backbone interact. energy: -0.001 local terms energy: -80.622770 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -247.643353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.643353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.643353 (E_RNA) where: Base-Base interactions energy: -170.511 where: short stacking energy: -64.506 Base-Backbone interact. energy: -0.933 local terms energy: -76.199120 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -14.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -238.379219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.379219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.379219 (E_RNA) where: Base-Base interactions energy: -160.795 where: short stacking energy: -71.142 Base-Backbone interact. energy: 1.366 local terms energy: -78.950523 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -153.926244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.926244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.926244 (E_RNA) where: Base-Base interactions energy: -96.883 where: short stacking energy: -48.179 Base-Backbone interact. energy: 0.197 local terms energy: -57.240184 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -92.024555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.024555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.024555 (E_RNA) where: Base-Base interactions energy: -34.146 where: short stacking energy: -27.260 Base-Backbone interact. energy: -1.051 local terms energy: -56.827810 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: 3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -435.291759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.291759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.291759 (E_RNA) where: Base-Base interactions energy: -322.449 where: short stacking energy: -122.137 Base-Backbone interact. energy: -0.278 local terms energy: -112.677275 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -321.845781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.845781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.845781 (E_RNA) where: Base-Base interactions energy: -227.571 where: short stacking energy: -93.691 Base-Backbone interact. energy: -0.421 local terms energy: -93.854273 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -303.560978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.560978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.560978 (E_RNA) where: Base-Base interactions energy: -224.297 where: short stacking energy: -80.958 Base-Backbone interact. energy: -0.404 local terms energy: -78.860020 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -12.927 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: 8 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -243.871180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.871180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.871180 (E_RNA) where: Base-Base interactions energy: -157.627 where: short stacking energy: -76.297 Base-Backbone interact. energy: -0.394 local terms energy: -85.849473 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -247.248296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.248296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.248296 (E_RNA) where: Base-Base interactions energy: -168.642 where: short stacking energy: -65.850 Base-Backbone interact. energy: -0.990 local terms energy: -77.616919 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -14.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -219.877628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.877628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.877628 (E_RNA) where: Base-Base interactions energy: -148.754 where: short stacking energy: -54.985 Base-Backbone interact. energy: -0.592 local terms energy: -70.531104 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -179.803245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.803245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.803245 (E_RNA) where: Base-Base interactions energy: -113.310 where: short stacking energy: -54.454 Base-Backbone interact. energy: -0.012 local terms energy: -66.482030 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -8.438 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: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -95.179918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.179918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.179918 (E_RNA) where: Base-Base interactions energy: -31.654 where: short stacking energy: -31.654 Base-Backbone interact. energy: -0.626 local terms energy: -62.899969 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -429.476539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.476539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.476539 (E_RNA) where: Base-Base interactions energy: -321.559 where: short stacking energy: -124.070 Base-Backbone interact. energy: -0.008 local terms energy: -108.043644 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -324.483731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.483731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.483731 (E_RNA) where: Base-Base interactions energy: -225.202 where: short stacking energy: -102.800 Base-Backbone interact. energy: -0.361 local terms energy: -98.921400 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -25.190 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: 2 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -304.269321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.269321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.269321 (E_RNA) where: Base-Base interactions energy: -222.261 where: short stacking energy: -76.729 Base-Backbone interact. energy: -0.567 local terms energy: -81.477060 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -251.457299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.457299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.457299 (E_RNA) where: Base-Base interactions energy: -175.715 where: short stacking energy: -68.585 Base-Backbone interact. energy: -1.105 local terms energy: -74.637049 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -11.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -219.736834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.736834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.736834 (E_RNA) where: Base-Base interactions energy: -144.434 where: short stacking energy: -63.361 Base-Backbone interact. energy: -0.382 local terms energy: -74.920371 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -205.307349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.307349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.307349 (E_RNA) where: Base-Base interactions energy: -132.856 where: short stacking energy: -57.335 Base-Backbone interact. energy: -0.392 local terms energy: -72.059011 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -174.870081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.870081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.870081 (E_RNA) where: Base-Base interactions energy: -100.650 where: short stacking energy: -59.203 Base-Backbone interact. energy: -0.105 local terms energy: -74.115890 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -18.941 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: 271 Temperature: 1.350000 Total energy: -100.744450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.744450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.744450 (E_RNA) where: Base-Base interactions energy: -39.542 where: short stacking energy: -37.037 Base-Backbone interact. energy: -0.717 local terms energy: -60.484965 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -426.292123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.292123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.292123 (E_RNA) where: Base-Base interactions energy: -322.427 where: short stacking energy: -118.863 Base-Backbone interact. energy: -0.123 local terms energy: -103.742404 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -306.909712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.909712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.909712 (E_RNA) where: Base-Base interactions energy: -215.780 where: short stacking energy: -83.497 Base-Backbone interact. energy: -1.094 local terms energy: -90.035850 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -297.337856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.337856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.337856 (E_RNA) where: Base-Base interactions energy: -215.775 where: short stacking energy: -74.096 Base-Backbone interact. energy: -0.591 local terms energy: -80.972222 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -10.748 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: 8 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -266.582326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.582326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.582326 (E_RNA) where: Base-Base interactions energy: -185.301 where: short stacking energy: -74.005 Base-Backbone interact. energy: -1.421 local terms energy: -79.906830 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -232.348720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.348720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.348720 (E_RNA) where: Base-Base interactions energy: -152.286 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.169 local terms energy: -79.893781 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -12.332 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: 272 Temperature: 1.221429 Total energy: -228.002228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.002228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.002228 (E_RNA) where: Base-Base interactions energy: -152.131 where: short stacking energy: -62.575 Base-Backbone interact. energy: -0.335 local terms energy: -75.535758 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -145.043707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.043707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.043707 (E_RNA) where: Base-Base interactions energy: -83.774 where: short stacking energy: -31.451 Base-Backbone interact. energy: -0.436 local terms energy: -61.098101 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -106.555030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.555030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.555030 (E_RNA) where: Base-Base interactions energy: -52.571 where: short stacking energy: -30.460 Base-Backbone interact. energy: -0.537 local terms energy: -53.446673 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: 1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -432.264893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.264893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.264893 (E_RNA) where: Base-Base interactions energy: -317.868 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.004 local terms energy: -114.393282 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -300.688798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.688798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.688798 (E_RNA) where: Base-Base interactions energy: -212.732 where: short stacking energy: -85.350 Base-Backbone interact. energy: 2.211 local terms energy: -90.167700 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -17.391 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: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -306.921518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.921518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.921518 (E_RNA) where: Base-Base interactions energy: -221.829 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.672 local terms energy: -84.737661 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -237.506639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.506639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.506639 (E_RNA) where: Base-Base interactions energy: -154.806 where: short stacking energy: -66.257 Base-Backbone interact. energy: -0.114 local terms energy: -82.586961 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -259.811096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.811096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.811096 (E_RNA) where: Base-Base interactions energy: -181.230 where: short stacking energy: -80.055 Base-Backbone interact. energy: -1.220 local terms energy: -77.361410 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -240.268334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.268334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.268334 (E_RNA) where: Base-Base interactions energy: -155.347 where: short stacking energy: -71.161 Base-Backbone interact. energy: -0.700 local terms energy: -85.606782 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -156.896734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.896734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.896734 (E_RNA) where: Base-Base interactions energy: -90.365 where: short stacking energy: -38.192 Base-Backbone interact. energy: -0.730 local terms energy: -65.802029 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -90.033638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.033638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.033638 (E_RNA) where: Base-Base interactions energy: -28.454 where: short stacking energy: -19.800 Base-Backbone interact. energy: -0.678 local terms energy: -60.901453 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: 4.124 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: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -428.019022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.019022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.019022 (E_RNA) where: Base-Base interactions energy: -315.296 where: short stacking energy: -119.945 Base-Backbone interact. energy: -0.743 local terms energy: -111.980828 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -18.906 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: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -316.312699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.312699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.312699 (E_RNA) where: Base-Base interactions energy: -222.019 where: short stacking energy: -92.062 Base-Backbone interact. energy: -0.029 local terms energy: -94.265345 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -300.717047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.717047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.717047 (E_RNA) where: Base-Base interactions energy: -217.000 where: short stacking energy: -75.564 Base-Backbone interact. energy: -0.575 local terms energy: -83.141493 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -14.135 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: 5 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -247.055987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.055987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.055987 (E_RNA) where: Base-Base interactions energy: -165.050 where: short stacking energy: -68.046 Base-Backbone interact. energy: -0.389 local terms energy: -83.216334 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -256.861954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.861954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.861954 (E_RNA) where: Base-Base interactions energy: -174.210 where: short stacking energy: -64.544 Base-Backbone interact. energy: -0.942 local terms energy: -81.714754 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -224.033708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.033708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.033708 (E_RNA) where: Base-Base interactions energy: -143.536 where: short stacking energy: -63.747 Base-Backbone interact. energy: -0.320 local terms energy: -80.177983 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -170.105897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.105897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.105897 (E_RNA) where: Base-Base interactions energy: -112.621 where: short stacking energy: -48.594 Base-Backbone interact. energy: 0.079 local terms energy: -57.564003 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -74.072031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.072031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.072031 (E_RNA) where: Base-Base interactions energy: -30.135 where: short stacking energy: -23.384 Base-Backbone interact. energy: 2.153 local terms energy: -46.090334 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: 9.374 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: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -426.943791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.943791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.943791 (E_RNA) where: Base-Base interactions energy: -322.417 where: short stacking energy: -123.398 Base-Backbone interact. energy: -0.001 local terms energy: -104.525275 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -32.400 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -307.947564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.947564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.947564 (E_RNA) where: Base-Base interactions energy: -213.594 where: short stacking energy: -82.081 Base-Backbone interact. energy: -0.835 local terms energy: -93.518730 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -304.194282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.194282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.194282 (E_RNA) where: Base-Base interactions energy: -216.112 where: short stacking energy: -78.167 Base-Backbone interact. energy: -0.906 local terms energy: -88.583558 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -252.763939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.763939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.763939 (E_RNA) where: Base-Base interactions energy: -166.232 where: short stacking energy: -69.262 Base-Backbone interact. energy: -0.119 local terms energy: -86.412283 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -11.678 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: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -239.199765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.199765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.199765 (E_RNA) where: Base-Base interactions energy: -165.407 where: short stacking energy: -72.695 Base-Backbone interact. energy: -0.619 local terms energy: -73.349569 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -261.704983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.704983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.704983 (E_RNA) where: Base-Base interactions energy: -190.157 where: short stacking energy: -72.989 Base-Backbone interact. energy: -0.911 local terms energy: -70.637315 where: bonds (distance) C4'-P energy: -9.626 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -185.917109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.917109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.917109 (E_RNA) where: Base-Base interactions energy: -122.204 where: short stacking energy: -48.365 Base-Backbone interact. energy: -0.200 local terms energy: -63.513447 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -81.697241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.697241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.697241 (E_RNA) where: Base-Base interactions energy: -34.349 where: short stacking energy: -18.246 Base-Backbone interact. energy: 2.853 local terms energy: -50.200711 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: 4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -434.973651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.973651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.973651 (E_RNA) where: Base-Base interactions energy: -325.836 where: short stacking energy: -122.155 Base-Backbone interact. energy: -0.041 local terms energy: -109.096386 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -316.539786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.539786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.539786 (E_RNA) where: Base-Base interactions energy: -218.580 where: short stacking energy: -88.389 Base-Backbone interact. energy: -0.632 local terms energy: -97.327464 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -297.900889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.900889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.900889 (E_RNA) where: Base-Base interactions energy: -214.087 where: short stacking energy: -81.003 Base-Backbone interact. energy: -0.465 local terms energy: -84.409118 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -267.645752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.645752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.645752 (E_RNA) where: Base-Base interactions energy: -186.915 where: short stacking energy: -74.014 Base-Backbone interact. energy: -0.787 local terms energy: -79.943642 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -18.087 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -268.822255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.822255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.822255 (E_RNA) where: Base-Base interactions energy: -181.536 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.177 local terms energy: -87.109735 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -231.757244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.757244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.757244 (E_RNA) where: Base-Base interactions energy: -167.748 where: short stacking energy: -68.374 Base-Backbone interact. energy: -0.565 local terms energy: -65.796020 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -207.450828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.450828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.450828 (E_RNA) where: Base-Base interactions energy: -139.524 where: short stacking energy: -53.771 Base-Backbone interact. energy: -0.845 local terms energy: -67.082412 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -11.340 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -78.762646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.762646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.762646 (E_RNA) where: Base-Base interactions energy: -22.321 where: short stacking energy: -22.321 Base-Backbone interact. energy: -0.528 local terms energy: -56.764475 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: 4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -431.757450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.757450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.757450 (E_RNA) where: Base-Base interactions energy: -317.711 where: short stacking energy: -123.508 Base-Backbone interact. energy: -0.238 local terms energy: -113.808491 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -320.030583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.030583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.030583 (E_RNA) where: Base-Base interactions energy: -224.328 where: short stacking energy: -91.766 Base-Backbone interact. energy: -0.708 local terms energy: -94.994539 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -294.982713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.982713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.982713 (E_RNA) where: Base-Base interactions energy: -209.440 where: short stacking energy: -79.923 Base-Backbone interact. energy: -0.519 local terms energy: -86.501941 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -270.613940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.613940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.613940 (E_RNA) where: Base-Base interactions energy: -190.733 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.247 local terms energy: -79.730101 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -271.958086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.958086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.958086 (E_RNA) where: Base-Base interactions energy: -188.618 where: short stacking energy: -73.720 Base-Backbone interact. energy: -1.756 local terms energy: -81.583793 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -210.119352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.119352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.119352 (E_RNA) where: Base-Base interactions energy: -128.186 where: short stacking energy: -53.506 Base-Backbone interact. energy: -0.230 local terms energy: -81.703479 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -10.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -230.594851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.594851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.594851 (E_RNA) where: Base-Base interactions energy: -151.046 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.279 local terms energy: -81.066035 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -101.559442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.559442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.559442 (E_RNA) where: Base-Base interactions energy: -40.555 where: short stacking energy: -37.306 Base-Backbone interact. energy: -0.469 local terms energy: -60.535700 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -5.175 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -10.226 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: 278 Temperature: 0.900000 Total energy: -430.329878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.329878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.329878 (E_RNA) where: Base-Base interactions energy: -317.221 where: short stacking energy: -124.392 Base-Backbone interact. energy: -0.290 local terms energy: -112.866341 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -315.951468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.951468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.951468 (E_RNA) where: Base-Base interactions energy: -223.422 where: short stacking energy: -93.118 Base-Backbone interact. energy: -0.707 local terms energy: -91.822555 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -306.243778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.243778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.243778 (E_RNA) where: Base-Base interactions energy: -220.240 where: short stacking energy: -86.126 Base-Backbone interact. energy: -0.272 local terms energy: -86.458527 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -293.573059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.573059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.573059 (E_RNA) where: Base-Base interactions energy: -207.451 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.241 local terms energy: -85.881716 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -213.173878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.173878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.173878 (E_RNA) where: Base-Base interactions energy: -142.426 where: short stacking energy: -61.634 Base-Backbone interact. energy: -0.312 local terms energy: -70.435923 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -257.555377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.555377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.555377 (E_RNA) where: Base-Base interactions energy: -173.835 where: short stacking energy: -71.190 Base-Backbone interact. energy: -0.434 local terms energy: -83.286206 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -219.169616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.169616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.169616 (E_RNA) where: Base-Base interactions energy: -155.664 where: short stacking energy: -63.608 Base-Backbone interact. energy: -1.127 local terms energy: -62.379115 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -91.123212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.123212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.123212 (E_RNA) where: Base-Base interactions energy: -38.663 where: short stacking energy: -27.578 Base-Backbone interact. energy: -0.668 local terms energy: -51.792808 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: 6.340 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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -426.094034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.094034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.094034 (E_RNA) where: Base-Base interactions energy: -317.354 where: short stacking energy: -121.408 Base-Backbone interact. energy: -0.156 local terms energy: -108.583787 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -312.427860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.427860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.427860 (E_RNA) where: Base-Base interactions energy: -224.192 where: short stacking energy: -83.568 Base-Backbone interact. energy: -1.206 local terms energy: -87.030087 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -300.839295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.839295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.839295 (E_RNA) where: Base-Base interactions energy: -219.523 where: short stacking energy: -80.909 Base-Backbone interact. energy: -0.600 local terms energy: -81.265032 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -291.245515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.245515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.245515 (E_RNA) where: Base-Base interactions energy: -208.100 where: short stacking energy: -89.493 Base-Backbone interact. energy: -0.197 local terms energy: -82.948966 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -246.589457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.589457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.589457 (E_RNA) where: Base-Base interactions energy: -175.977 where: short stacking energy: -84.033 Base-Backbone interact. energy: -0.334 local terms energy: -70.278474 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -246.739800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.739800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.739800 (E_RNA) where: Base-Base interactions energy: -171.911 where: short stacking energy: -68.983 Base-Backbone interact. energy: 0.559 local terms energy: -75.387384 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -214.867181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.867181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.867181 (E_RNA) where: Base-Base interactions energy: -145.585 where: short stacking energy: -61.217 Base-Backbone interact. energy: 0.957 local terms energy: -70.239871 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -90.637859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.637859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.637859 (E_RNA) where: Base-Base interactions energy: -24.574 where: short stacking energy: -22.016 Base-Backbone interact. energy: 0.626 local terms energy: -66.690353 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -16.384 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: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -425.027455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.027455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.027455 (E_RNA) where: Base-Base interactions energy: -316.234 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.001 local terms energy: -108.792389 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -33.143 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: 4 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -311.229970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.229970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.229970 (E_RNA) where: Base-Base interactions energy: -219.041 where: short stacking energy: -76.597 Base-Backbone interact. energy: -0.448 local terms energy: -91.740784 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -308.580002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.580002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.580002 (E_RNA) where: Base-Base interactions energy: -223.112 where: short stacking energy: -82.079 Base-Backbone interact. energy: -1.834 local terms energy: -85.623576 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -15.776 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: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -282.333812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.333812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.333812 (E_RNA) where: Base-Base interactions energy: -192.828 where: short stacking energy: -82.890 Base-Backbone interact. energy: -0.806 local terms energy: -88.699099 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -18.660 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: 280 Temperature: 1.157143 Total energy: -252.527814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.527814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.527814 (E_RNA) where: Base-Base interactions energy: -167.535 where: short stacking energy: -74.816 Base-Backbone interact. energy: -0.103 local terms energy: -84.890251 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -227.739822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.739822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.739822 (E_RNA) where: Base-Base interactions energy: -142.878 where: short stacking energy: -63.958 Base-Backbone interact. energy: 0.524 local terms energy: -85.385996 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -15.234 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: 5 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -219.720997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.720997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.720997 (E_RNA) where: Base-Base interactions energy: -151.033 where: short stacking energy: -60.193 Base-Backbone interact. energy: -0.380 local terms energy: -68.308231 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -8.737 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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -88.127088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.127088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.127088 (E_RNA) where: Base-Base interactions energy: -30.239 where: short stacking energy: -30.239 Base-Backbone interact. energy: -0.944 local terms energy: -57.796299 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -426.666776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.666776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.666776 (E_RNA) where: Base-Base interactions energy: -319.069 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.001 local terms energy: -107.596811 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -32.198 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: 2 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -316.020126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.020126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.020126 (E_RNA) where: Base-Base interactions energy: -229.202 where: short stacking energy: -84.855 Base-Backbone interact. energy: -0.702 local terms energy: -86.153637 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -310.224396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.224396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.224396 (E_RNA) where: Base-Base interactions energy: -216.983 where: short stacking energy: -78.005 Base-Backbone interact. energy: -0.914 local terms energy: -92.327548 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -18.242 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: 6 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -257.915894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.915894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.915894 (E_RNA) where: Base-Base interactions energy: -178.642 where: short stacking energy: -68.233 Base-Backbone interact. energy: -0.160 local terms energy: -79.114408 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -258.618210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.618210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.618210 (E_RNA) where: Base-Base interactions energy: -186.337 where: short stacking energy: -82.283 Base-Backbone interact. energy: -0.191 local terms energy: -74.522761 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -15.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -204.365357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.365357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.365357 (E_RNA) where: Base-Base interactions energy: -134.892 where: short stacking energy: -58.938 Base-Backbone interact. energy: -0.318 local terms energy: -69.154690 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -12.789 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: 1 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -198.307774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.307774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.307774 (E_RNA) where: Base-Base interactions energy: -131.173 where: short stacking energy: -51.972 Base-Backbone interact. energy: -0.584 local terms energy: -66.550796 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -6.533 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -101.090954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.090954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.090954 (E_RNA) where: Base-Base interactions energy: -40.133 where: short stacking energy: -40.133 Base-Backbone interact. energy: -0.755 local terms energy: -61.989786 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: 1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -423.552940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.552940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.552940 (E_RNA) where: Base-Base interactions energy: -322.005 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.001 local terms energy: -101.546319 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -315.535957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.535957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.535957 (E_RNA) where: Base-Base interactions energy: -227.453 where: short stacking energy: -84.271 Base-Backbone interact. energy: -0.634 local terms energy: -87.822412 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -307.329945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.329945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.329945 (E_RNA) where: Base-Base interactions energy: -218.221 where: short stacking energy: -90.745 Base-Backbone interact. energy: -1.105 local terms energy: -88.003946 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -255.268084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.268084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.268084 (E_RNA) where: Base-Base interactions energy: -176.199 where: short stacking energy: -82.712 Base-Backbone interact. energy: -0.417 local terms energy: -78.652723 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -15.766 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: 8 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -260.479121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.479121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.479121 (E_RNA) where: Base-Base interactions energy: -183.476 where: short stacking energy: -82.415 Base-Backbone interact. energy: 0.734 local terms energy: -79.490980 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -190.946746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.946746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.946746 (E_RNA) where: Base-Base interactions energy: -123.308 where: short stacking energy: -59.994 Base-Backbone interact. energy: -0.129 local terms energy: -67.509852 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -194.518517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.518517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.518517 (E_RNA) where: Base-Base interactions energy: -131.509 where: short stacking energy: -51.587 Base-Backbone interact. energy: -0.311 local terms energy: -62.698786 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -8.370 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -85.175696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.175696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.175696 (E_RNA) where: Base-Base interactions energy: -42.521 where: short stacking energy: -32.606 Base-Backbone interact. energy: -0.252 local terms energy: -42.402552 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -7.498 flat angles P-C4'-P energy: -2.515 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -423.441658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.441658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.441658 (E_RNA) where: Base-Base interactions energy: -315.156 where: short stacking energy: -119.800 Base-Backbone interact. energy: -0.122 local terms energy: -108.163151 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -31.391 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: 2 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -310.665598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.665598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.665598 (E_RNA) where: Base-Base interactions energy: -225.213 where: short stacking energy: -85.374 Base-Backbone interact. energy: -0.861 local terms energy: -85.047873 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -11.542 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: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -303.506243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.506243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.506243 (E_RNA) where: Base-Base interactions energy: -213.370 where: short stacking energy: -91.287 Base-Backbone interact. energy: -1.376 local terms energy: -88.759333 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -21.612 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: 8 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -274.074915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.074915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.074915 (E_RNA) where: Base-Base interactions energy: -188.494 where: short stacking energy: -72.586 Base-Backbone interact. energy: -0.129 local terms energy: -87.003276 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -264.441136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.441136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.441136 (E_RNA) where: Base-Base interactions energy: -182.185 where: short stacking energy: -79.703 Base-Backbone interact. energy: -0.230 local terms energy: -84.248755 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -205.666275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.666275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.666275 (E_RNA) where: Base-Base interactions energy: -140.666 where: short stacking energy: -47.552 Base-Backbone interact. energy: -0.381 local terms energy: -64.619226 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -6.511 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: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -184.050549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.050549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.050549 (E_RNA) where: Base-Base interactions energy: -119.765 where: short stacking energy: -58.552 Base-Backbone interact. energy: -0.277 local terms energy: -64.907017 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -85.491666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.491666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.491666 (E_RNA) where: Base-Base interactions energy: -34.941 where: short stacking energy: -27.652 Base-Backbone interact. energy: -0.638 local terms energy: -50.645562 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -10.474 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: 3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -425.055575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.055575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.055575 (E_RNA) where: Base-Base interactions energy: -313.551 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.239 local terms energy: -111.265466 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -323.625061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.625061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.625061 (E_RNA) where: Base-Base interactions energy: -233.437 where: short stacking energy: -85.316 Base-Backbone interact. energy: -0.889 local terms energy: -89.298827 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -307.516959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.516959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.516959 (E_RNA) where: Base-Base interactions energy: -221.535 where: short stacking energy: -90.722 Base-Backbone interact. energy: -0.387 local terms energy: -85.594886 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -264.048582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.048582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.048582 (E_RNA) where: Base-Base interactions energy: -192.035 where: short stacking energy: -72.738 Base-Backbone interact. energy: -0.868 local terms energy: -72.184630 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -12.249 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: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -263.046485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.046485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.046485 (E_RNA) where: Base-Base interactions energy: -176.259 where: short stacking energy: -72.715 Base-Backbone interact. energy: -0.614 local terms energy: -86.174227 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -179.302538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.302538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.302538 (E_RNA) where: Base-Base interactions energy: -116.349 where: short stacking energy: -38.752 Base-Backbone interact. energy: -0.269 local terms energy: -62.684091 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -1.761 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: 5 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -189.407477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.407477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.407477 (E_RNA) where: Base-Base interactions energy: -126.469 where: short stacking energy: -59.305 Base-Backbone interact. energy: -0.236 local terms energy: -62.702728 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -9.297 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: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -92.778210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.778210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.778210 (E_RNA) where: Base-Base interactions energy: -35.719 where: short stacking energy: -31.989 Base-Backbone interact. energy: -0.402 local terms energy: -56.658047 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: 2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -422.557142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.557142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.557142 (E_RNA) where: Base-Base interactions energy: -311.675 where: short stacking energy: -119.724 Base-Backbone interact. energy: -0.239 local terms energy: -110.643363 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -317.565304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.565304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.565304 (E_RNA) where: Base-Base interactions energy: -238.506 where: short stacking energy: -90.494 Base-Backbone interact. energy: -0.760 local terms energy: -79.369756 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -309.880468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.880468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.880468 (E_RNA) where: Base-Base interactions energy: -221.090 where: short stacking energy: -84.282 Base-Backbone interact. energy: -0.542 local terms energy: -88.248304 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -258.517005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.517005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.517005 (E_RNA) where: Base-Base interactions energy: -189.055 where: short stacking energy: -89.831 Base-Backbone interact. energy: 0.401 local terms energy: -72.746160 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.883 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -259.287036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.287036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.287036 (E_RNA) where: Base-Base interactions energy: -181.390 where: short stacking energy: -74.143 Base-Backbone interact. energy: -1.206 local terms energy: -76.954349 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -191.374198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.374198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.374198 (E_RNA) where: Base-Base interactions energy: -126.059 where: short stacking energy: -49.011 Base-Backbone interact. energy: -0.253 local terms energy: -65.062474 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -0.248 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: 5 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -148.129479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.129479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.129479 (E_RNA) where: Base-Base interactions energy: -89.306 where: short stacking energy: -40.454 Base-Backbone interact. energy: -0.820 local terms energy: -58.002839 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -84.522991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.522991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.522991 (E_RNA) where: Base-Base interactions energy: -42.640 where: short stacking energy: -26.931 Base-Backbone interact. energy: -0.233 local terms energy: -42.436261 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -2.983 tors. eta vs tors. theta energy: 3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -433.480604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.480604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.480604 (E_RNA) where: Base-Base interactions energy: -318.751 where: short stacking energy: -119.365 Base-Backbone interact. energy: -0.587 local terms energy: -114.142394 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -314.272277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.272277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.272277 (E_RNA) where: Base-Base interactions energy: -230.018 where: short stacking energy: -86.233 Base-Backbone interact. energy: -0.613 local terms energy: -84.393198 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -299.536775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.536775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.536775 (E_RNA) where: Base-Base interactions energy: -215.231 where: short stacking energy: -84.751 Base-Backbone interact. energy: -0.411 local terms energy: -83.895728 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -15.625 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: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -281.898225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.898225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.898225 (E_RNA) where: Base-Base interactions energy: -190.071 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.807 local terms energy: -91.745780 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -274.550223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.550223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.550223 (E_RNA) where: Base-Base interactions energy: -201.561 where: short stacking energy: -75.770 Base-Backbone interact. energy: -0.117 local terms energy: -73.236907 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -11.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -213.225035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.225035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.225035 (E_RNA) where: Base-Base interactions energy: -146.673 where: short stacking energy: -53.443 Base-Backbone interact. energy: -0.395 local terms energy: -67.675773 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -152.473240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.473240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.473240 (E_RNA) where: Base-Base interactions energy: -83.017 where: short stacking energy: -44.069 Base-Backbone interact. energy: -0.390 local terms energy: -69.066443 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -9.795 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -103.658310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.658310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.658310 (E_RNA) where: Base-Base interactions energy: -41.096 where: short stacking energy: -35.510 Base-Backbone interact. energy: 0.515 local terms energy: -63.077577 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -436.292809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.292809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.292809 (E_RNA) where: Base-Base interactions energy: -321.681 where: short stacking energy: -123.252 Base-Backbone interact. energy: -0.157 local terms energy: -114.455173 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -306.108353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.108353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.108353 (E_RNA) where: Base-Base interactions energy: -209.620 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.342 local terms energy: -96.147190 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -16.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -307.314978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.314978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.314978 (E_RNA) where: Base-Base interactions energy: -223.529 where: short stacking energy: -82.790 Base-Backbone interact. energy: -0.605 local terms energy: -83.775543 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -283.896886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.896886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.896886 (E_RNA) where: Base-Base interactions energy: -209.750 where: short stacking energy: -81.022 Base-Backbone interact. energy: 2.407 local terms energy: -78.242006 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -264.408279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.408279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.408279 (E_RNA) where: Base-Base interactions energy: -187.003 where: short stacking energy: -78.311 Base-Backbone interact. energy: -0.219 local terms energy: -77.186874 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -13.323 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: 1 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -229.048262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.048262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.048262 (E_RNA) where: Base-Base interactions energy: -161.601 where: short stacking energy: -63.437 Base-Backbone interact. energy: -0.236 local terms energy: -68.806281 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -142.423685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.423685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.423685 (E_RNA) where: Base-Base interactions energy: -81.057 where: short stacking energy: -45.927 Base-Backbone interact. energy: -0.443 local terms energy: -60.923939 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -101.957580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.957580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.957580 (E_RNA) where: Base-Base interactions energy: -48.470 where: short stacking energy: -29.334 Base-Backbone interact. energy: -0.684 local terms energy: -52.803492 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -3.156 tors. eta vs tors. theta energy: 4.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -430.662126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.662126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.662126 (E_RNA) where: Base-Base interactions energy: -321.758 where: short stacking energy: -123.723 Base-Backbone interact. energy: -0.002 local terms energy: -108.902590 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -307.124783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.124783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.124783 (E_RNA) where: Base-Base interactions energy: -214.959 where: short stacking energy: -79.433 Base-Backbone interact. energy: -0.727 local terms energy: -91.438210 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -13.068 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: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -286.323063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.323063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.323063 (E_RNA) where: Base-Base interactions energy: -205.960 where: short stacking energy: -82.971 Base-Backbone interact. energy: -1.002 local terms energy: -79.360623 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -293.604780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.604780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.604780 (E_RNA) where: Base-Base interactions energy: -208.075 where: short stacking energy: -73.922 Base-Backbone interact. energy: -0.570 local terms energy: -85.147083 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -241.570583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.570583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.570583 (E_RNA) where: Base-Base interactions energy: -167.523 where: short stacking energy: -66.340 Base-Backbone interact. energy: -0.149 local terms energy: -74.784700 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -262.653138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.653138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.653138 (E_RNA) where: Base-Base interactions energy: -177.912 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.127 local terms energy: -84.613735 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -82.322451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.322451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.322451 (E_RNA) where: Base-Base interactions energy: -36.802 where: short stacking energy: -22.834 Base-Backbone interact. energy: -0.367 local terms energy: -46.477604 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: 8.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -126.950252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.950252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.950252 (E_RNA) where: Base-Base interactions energy: -65.702 where: short stacking energy: -24.178 Base-Backbone interact. energy: 2.425 local terms energy: -63.673498 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -5.792 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -428.564047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.564047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.564047 (E_RNA) where: Base-Base interactions energy: -317.097 where: short stacking energy: -118.495 Base-Backbone interact. energy: -0.394 local terms energy: -111.073238 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -302.104838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.104838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.104838 (E_RNA) where: Base-Base interactions energy: -212.056 where: short stacking energy: -84.221 Base-Backbone interact. energy: -0.208 local terms energy: -90.755153 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -309.939998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.939998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.939998 (E_RNA) where: Base-Base interactions energy: -222.244 where: short stacking energy: -93.461 Base-Backbone interact. energy: 1.153 local terms energy: -88.849434 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -18.751 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: 2 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -303.189880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.189880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.189880 (E_RNA) where: Base-Base interactions energy: -228.918 where: short stacking energy: -87.540 Base-Backbone interact. energy: -0.957 local terms energy: -73.645822 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -245.438066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.438066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.438066 (E_RNA) where: Base-Base interactions energy: -175.481 where: short stacking energy: -68.841 Base-Backbone interact. energy: -0.679 local terms energy: -69.277496 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -6.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -262.997650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.997650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.997650 (E_RNA) where: Base-Base interactions energy: -186.534 where: short stacking energy: -78.871 Base-Backbone interact. energy: -0.292 local terms energy: -76.171240 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -9.999 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: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -83.839245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.839245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.839245 (E_RNA) where: Base-Base interactions energy: -27.598 where: short stacking energy: -21.829 Base-Backbone interact. energy: -0.396 local terms energy: -55.845431 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: 6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -128.582504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.582504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.582504 (E_RNA) where: Base-Base interactions energy: -66.745 where: short stacking energy: -39.884 Base-Backbone interact. energy: 0.115 local terms energy: -61.952457 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -430.799011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.799011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.799011 (E_RNA) where: Base-Base interactions energy: -318.711 where: short stacking energy: -118.681 Base-Backbone interact. energy: -0.001 local terms energy: -112.086157 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -293.236467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.236467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.236467 (E_RNA) where: Base-Base interactions energy: -208.156 where: short stacking energy: -79.954 Base-Backbone interact. energy: -0.487 local terms energy: -84.594055 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -16.241 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: 4 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -310.776994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.776994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.776994 (E_RNA) where: Base-Base interactions energy: -219.075 where: short stacking energy: -92.513 Base-Backbone interact. energy: -0.250 local terms energy: -91.452912 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -20.401 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: 2 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -288.225471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.225471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.225471 (E_RNA) where: Base-Base interactions energy: -213.062 where: short stacking energy: -71.834 Base-Backbone interact. energy: -0.823 local terms energy: -75.006549 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -268.226967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.226967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.226967 (E_RNA) where: Base-Base interactions energy: -189.016 where: short stacking energy: -75.137 Base-Backbone interact. energy: 1.902 local terms energy: -81.112707 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -8.643 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: 290 Temperature: 1.221429 Total energy: -222.968840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.968840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.968840 (E_RNA) where: Base-Base interactions energy: -165.532 where: short stacking energy: -59.387 Base-Backbone interact. energy: -0.632 local terms energy: -56.804342 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -4.081 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: 5 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -143.856502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.856502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.856502 (E_RNA) where: Base-Base interactions energy: -76.238 where: short stacking energy: -44.078 Base-Backbone interact. energy: -0.350 local terms energy: -67.268665 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -88.456193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.456193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.456193 (E_RNA) where: Base-Base interactions energy: -31.922 where: short stacking energy: -28.765 Base-Backbone interact. energy: -0.099 local terms energy: -56.435211 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -418.868888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.868888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.868888 (E_RNA) where: Base-Base interactions energy: -311.372 where: short stacking energy: -114.964 Base-Backbone interact. energy: -0.001 local terms energy: -107.496413 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -32.544 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: 4 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -306.757289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.757289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.757289 (E_RNA) where: Base-Base interactions energy: -214.877 where: short stacking energy: -85.145 Base-Backbone interact. energy: -0.092 local terms energy: -91.788596 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -17.503 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: 8 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -296.147264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.147264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.147264 (E_RNA) where: Base-Base interactions energy: -212.328 where: short stacking energy: -83.648 Base-Backbone interact. energy: 0.515 local terms energy: -84.334246 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -271.367791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.367791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.367791 (E_RNA) where: Base-Base interactions energy: -189.408 where: short stacking energy: -70.696 Base-Backbone interact. energy: 0.148 local terms energy: -82.107196 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -270.318110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.318110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.318110 (E_RNA) where: Base-Base interactions energy: -185.467 where: short stacking energy: -80.341 Base-Backbone interact. energy: -0.340 local terms energy: -84.510714 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -17.142 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: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -219.014087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.014087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.014087 (E_RNA) where: Base-Base interactions energy: -149.933 where: short stacking energy: -59.757 Base-Backbone interact. energy: -0.412 local terms energy: -68.668531 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -6.173 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: 5 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -142.820454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.820454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.820454 (E_RNA) where: Base-Base interactions energy: -72.948 where: short stacking energy: -39.193 Base-Backbone interact. energy: -0.038 local terms energy: -69.834294 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -99.095333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.095333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.095333 (E_RNA) where: Base-Base interactions energy: -47.050 where: short stacking energy: -39.662 Base-Backbone interact. energy: -0.030 local terms energy: -54.349683 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -9.417 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -3.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -425.551659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.551659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.551659 (E_RNA) where: Base-Base interactions energy: -318.482 where: short stacking energy: -124.709 Base-Backbone interact. energy: -0.239 local terms energy: -106.831590 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -33.433 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: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -305.464101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.464101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.464101 (E_RNA) where: Base-Base interactions energy: -213.150 where: short stacking energy: -84.724 Base-Backbone interact. energy: -0.608 local terms energy: -91.706204 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -278.572865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.572865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.572865 (E_RNA) where: Base-Base interactions energy: -204.711 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.328 local terms energy: -74.176735 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -270.203465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.203465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.203465 (E_RNA) where: Base-Base interactions energy: -192.046 where: short stacking energy: -72.418 Base-Backbone interact. energy: -0.223 local terms energy: -78.785648 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -268.406021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.406021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.406021 (E_RNA) where: Base-Base interactions energy: -192.854 where: short stacking energy: -83.487 Base-Backbone interact. energy: -0.213 local terms energy: -75.339002 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -238.254669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.254669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.254669 (E_RNA) where: Base-Base interactions energy: -168.328 where: short stacking energy: -63.472 Base-Backbone interact. energy: -0.661 local terms energy: -69.265295 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -8.988 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: 5 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -126.366683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.366683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.366683 (E_RNA) where: Base-Base interactions energy: -74.581 where: short stacking energy: -40.645 Base-Backbone interact. energy: -0.449 local terms energy: -51.336303 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -9.825 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -5.775 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -88.027010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.027010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.027010 (E_RNA) where: Base-Base interactions energy: -35.243 where: short stacking energy: -28.618 Base-Backbone interact. energy: -0.589 local terms energy: -52.553472 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: 2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -422.794322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.794322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.794322 (E_RNA) where: Base-Base interactions energy: -319.164 where: short stacking energy: -118.538 Base-Backbone interact. energy: -0.241 local terms energy: -103.388978 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -32.595 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: 4 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -307.566093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.566093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.566093 (E_RNA) where: Base-Base interactions energy: -213.638 where: short stacking energy: -82.062 Base-Backbone interact. energy: -0.597 local terms energy: -93.330679 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -19.991 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -289.454350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.454350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.454350 (E_RNA) where: Base-Base interactions energy: -203.739 where: short stacking energy: -77.071 Base-Backbone interact. energy: -0.058 local terms energy: -86.289202 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -273.067062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.067062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.067062 (E_RNA) where: Base-Base interactions energy: -193.914 where: short stacking energy: -73.357 Base-Backbone interact. energy: -0.092 local terms energy: -79.060479 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -13.658 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: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -274.425746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.425746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.425746 (E_RNA) where: Base-Base interactions energy: -203.642 where: short stacking energy: -79.351 Base-Backbone interact. energy: -1.420 local terms energy: -69.363789 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -15.231 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: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -234.078296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.078296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.078296 (E_RNA) where: Base-Base interactions energy: -161.953 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.433 local terms energy: -71.692001 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -3.532 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: 5 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -135.025474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.025474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.025474 (E_RNA) where: Base-Base interactions energy: -64.326 where: short stacking energy: -36.343 Base-Backbone interact. energy: -0.179 local terms energy: -76.329095 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.809 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -91.955323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.955323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.955323 (E_RNA) where: Base-Base interactions energy: -27.510 where: short stacking energy: -20.605 Base-Backbone interact. energy: -0.131 local terms energy: -65.323924 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -425.295501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.295501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.295501 (E_RNA) where: Base-Base interactions energy: -316.261 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.000 local terms energy: -109.033848 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -306.613422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.613422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.613422 (E_RNA) where: Base-Base interactions energy: -219.541 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.477 local terms energy: -86.595263 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -19.926 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: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -287.662422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.662422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.662422 (E_RNA) where: Base-Base interactions energy: -201.648 where: short stacking energy: -83.317 Base-Backbone interact. energy: -0.200 local terms energy: -86.016295 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -269.935416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.935416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.935416 (E_RNA) where: Base-Base interactions energy: -196.118 where: short stacking energy: -71.483 Base-Backbone interact. energy: -0.368 local terms energy: -73.449314 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -16.673 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: 1 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -224.384312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.384312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.384312 (E_RNA) where: Base-Base interactions energy: -153.797 where: short stacking energy: -64.122 Base-Backbone interact. energy: -0.083 local terms energy: -70.503974 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -267.380436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.380436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.380436 (E_RNA) where: Base-Base interactions energy: -184.097 where: short stacking energy: -72.810 Base-Backbone interact. energy: -0.869 local terms energy: -82.413698 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -18.955 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: 5 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -159.272157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.272157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.272157 (E_RNA) where: Base-Base interactions energy: -90.748 where: short stacking energy: -37.422 Base-Backbone interact. energy: 0.250 local terms energy: -68.854040 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -83.029382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.029382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.029382 (E_RNA) where: Base-Base interactions energy: -22.749 where: short stacking energy: -19.628 Base-Backbone interact. energy: -0.506 local terms energy: -60.172467 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: 7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -421.474052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.474052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.474052 (E_RNA) where: Base-Base interactions energy: -314.378 where: short stacking energy: -121.774 Base-Backbone interact. energy: -0.001 local terms energy: -107.094611 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -299.014879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.014879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.014879 (E_RNA) where: Base-Base interactions energy: -205.700 where: short stacking energy: -84.620 Base-Backbone interact. energy: -0.201 local terms energy: -94.202330 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -312.596563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.596563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.596563 (E_RNA) where: Base-Base interactions energy: -224.142 where: short stacking energy: -89.381 Base-Backbone interact. energy: -0.613 local terms energy: -87.841523 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -282.976377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.976377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.976377 (E_RNA) where: Base-Base interactions energy: -198.250 where: short stacking energy: -78.126 Base-Backbone interact. energy: -1.054 local terms energy: -83.671843 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -243.387522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.387522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.387522 (E_RNA) where: Base-Base interactions energy: -163.961 where: short stacking energy: -64.666 Base-Backbone interact. energy: 1.606 local terms energy: -81.032687 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -260.517931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.517931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.517931 (E_RNA) where: Base-Base interactions energy: -191.650 where: short stacking energy: -76.921 Base-Backbone interact. energy: 2.333 local terms energy: -71.200559 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -144.153123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.153123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.153123 (E_RNA) where: Base-Base interactions energy: -81.991 where: short stacking energy: -41.572 Base-Backbone interact. energy: -0.878 local terms energy: -61.662610 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: 1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -110.174566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.174566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.174566 (E_RNA) where: Base-Base interactions energy: -40.965 where: short stacking energy: -34.931 Base-Backbone interact. energy: -0.608 local terms energy: -68.602092 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -425.217098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.217098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.217098 (E_RNA) where: Base-Base interactions energy: -310.435 where: short stacking energy: -114.328 Base-Backbone interact. energy: -0.294 local terms energy: -114.487449 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -306.073654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.073654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.073654 (E_RNA) where: Base-Base interactions energy: -212.961 where: short stacking energy: -82.723 Base-Backbone interact. energy: -0.919 local terms energy: -92.194300 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -320.938888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.938888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.938888 (E_RNA) where: Base-Base interactions energy: -226.493 where: short stacking energy: -96.486 Base-Backbone interact. energy: -0.402 local terms energy: -94.043807 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -24.854 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: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -276.490791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.490791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.490791 (E_RNA) where: Base-Base interactions energy: -202.204 where: short stacking energy: -72.422 Base-Backbone interact. energy: -0.360 local terms energy: -75.052082 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -14.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -265.101003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.101003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.101003 (E_RNA) where: Base-Base interactions energy: -188.128 where: short stacking energy: -76.015 Base-Backbone interact. energy: -0.938 local terms energy: -76.035011 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -222.395176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.395176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.395176 (E_RNA) where: Base-Base interactions energy: -150.262 where: short stacking energy: -58.490 Base-Backbone interact. energy: 0.743 local terms energy: -73.498965 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -158.162608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.162608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.162608 (E_RNA) where: Base-Base interactions energy: -93.798 where: short stacking energy: -43.358 Base-Backbone interact. energy: 0.207 local terms energy: -64.571570 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -69.681033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.681033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.681033 (E_RNA) where: Base-Base interactions energy: -30.323 where: short stacking energy: -21.542 Base-Backbone interact. energy: 0.722 local terms energy: -40.758981 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: 8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -428.201461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.201461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.201461 (E_RNA) where: Base-Base interactions energy: -317.796 where: short stacking energy: -121.607 Base-Backbone interact. energy: -0.000 local terms energy: -110.404649 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -32.199 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: 4 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -314.186307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.186307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.186307 (E_RNA) where: Base-Base interactions energy: -220.166 where: short stacking energy: -93.575 Base-Backbone interact. energy: -0.313 local terms energy: -93.707508 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -21.266 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: 297 Temperature: 1.028571 Total energy: -300.787481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.787481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.787481 (E_RNA) where: Base-Base interactions energy: -212.491 where: short stacking energy: -85.240 Base-Backbone interact. energy: -0.265 local terms energy: -88.031461 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -20.550 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: 6 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -264.501226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.501226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.501226 (E_RNA) where: Base-Base interactions energy: -182.504 where: short stacking energy: -78.658 Base-Backbone interact. energy: 1.259 local terms energy: -83.255766 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -277.611093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.611093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.611093 (E_RNA) where: Base-Base interactions energy: -190.634 where: short stacking energy: -76.464 Base-Backbone interact. energy: -0.824 local terms energy: -86.152286 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -17.028 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: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -245.307822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.307822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.307822 (E_RNA) where: Base-Base interactions energy: -168.403 where: short stacking energy: -67.738 Base-Backbone interact. energy: -0.014 local terms energy: -76.890536 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -10.154 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: 5 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -154.669342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.669342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.669342 (E_RNA) where: Base-Base interactions energy: -95.754 where: short stacking energy: -53.030 Base-Backbone interact. energy: -0.993 local terms energy: -58.047993 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -134.578599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.578599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.578599 (E_RNA) where: Base-Base interactions energy: -68.717 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.287 local terms energy: -65.574285 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -5.313 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: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -421.970961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.970961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.970961 (E_RNA) where: Base-Base interactions energy: -313.693 where: short stacking energy: -121.600 Base-Backbone interact. energy: -0.055 local terms energy: -108.222542 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -311.435466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.435466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.435466 (E_RNA) where: Base-Base interactions energy: -216.125 where: short stacking energy: -82.981 Base-Backbone interact. energy: -0.493 local terms energy: -94.817819 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -303.029995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.029995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.029995 (E_RNA) where: Base-Base interactions energy: -211.759 where: short stacking energy: -90.993 Base-Backbone interact. energy: -0.525 local terms energy: -91.201685 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -275.258145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.258145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.258145 (E_RNA) where: Base-Base interactions energy: -195.371 where: short stacking energy: -79.354 Base-Backbone interact. energy: -0.351 local terms energy: -79.535668 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -268.863349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.863349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.863349 (E_RNA) where: Base-Base interactions energy: -199.470 where: short stacking energy: -73.587 Base-Backbone interact. energy: -0.189 local terms energy: -69.204349 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: 0.201 tors. eta vs tors. theta energy: -14.905 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: 298 Temperature: 1.221429 Total energy: -231.348569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.348569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.348569 (E_RNA) where: Base-Base interactions energy: -165.284 where: short stacking energy: -78.144 Base-Backbone interact. energy: -0.226 local terms energy: -65.838249 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -13.819 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: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -143.682550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.682550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.682550 (E_RNA) where: Base-Base interactions energy: -70.295 where: short stacking energy: -38.336 Base-Backbone interact. energy: 1.368 local terms energy: -74.755747 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -3.678 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: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -146.856297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.856297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.856297 (E_RNA) where: Base-Base interactions energy: -89.824 where: short stacking energy: -46.164 Base-Backbone interact. energy: -0.547 local terms energy: -56.485383 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -2.826 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: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -425.859416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.859416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.859416 (E_RNA) where: Base-Base interactions energy: -315.448 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.238 local terms energy: -110.173025 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -325.374434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.374434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.374434 (E_RNA) where: Base-Base interactions energy: -230.113 where: short stacking energy: -94.957 Base-Backbone interact. energy: -0.396 local terms energy: -94.865125 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -23.557 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: 8 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -290.286260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.286260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.286260 (E_RNA) where: Base-Base interactions energy: -217.039 where: short stacking energy: -86.292 Base-Backbone interact. energy: 0.617 local terms energy: -75.461483 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -280.202803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.202803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.202803 (E_RNA) where: Base-Base interactions energy: -196.827 where: short stacking energy: -72.715 Base-Backbone interact. energy: 0.557 local terms energy: -85.729054 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -252.437860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.437860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.437860 (E_RNA) where: Base-Base interactions energy: -179.050 where: short stacking energy: -72.731 Base-Backbone interact. energy: 0.134 local terms energy: -73.521849 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -226.468800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.468800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.468800 (E_RNA) where: Base-Base interactions energy: -154.154 where: short stacking energy: -62.055 Base-Backbone interact. energy: 1.339 local terms energy: -73.652950 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -143.064032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.064032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.064032 (E_RNA) where: Base-Base interactions energy: -70.703 where: short stacking energy: -48.904 Base-Backbone interact. energy: -0.313 local terms energy: -72.048838 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -155.076298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.076298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.076298 (E_RNA) where: Base-Base interactions energy: -86.925 where: short stacking energy: -50.418 Base-Backbone interact. energy: -0.093 local terms energy: -68.058711 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -426.186599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.186599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.186599 (E_RNA) where: Base-Base interactions energy: -317.500 where: short stacking energy: -121.649 Base-Backbone interact. energy: -0.007 local terms energy: -108.679821 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -314.574145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.574145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.574145 (E_RNA) where: Base-Base interactions energy: -225.039 where: short stacking energy: -83.195 Base-Backbone interact. energy: 0.911 local terms energy: -90.446074 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -294.743745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.743745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.743745 (E_RNA) where: Base-Base interactions energy: -201.183 where: short stacking energy: -80.588 Base-Backbone interact. energy: -0.037 local terms energy: -93.756606 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -295.385889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.385889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.385889 (E_RNA) where: Base-Base interactions energy: -208.721 where: short stacking energy: -79.621 Base-Backbone interact. energy: 0.103 local terms energy: -86.990921 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -234.812398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.812398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.812398 (E_RNA) where: Base-Base interactions energy: -151.644 where: short stacking energy: -70.633 Base-Backbone interact. energy: -0.520 local terms energy: -82.648814 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -246.137252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.137252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.137252 (E_RNA) where: Base-Base interactions energy: -179.954 where: short stacking energy: -71.099 Base-Backbone interact. energy: -0.524 local terms energy: -65.659348 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -8.606 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -14.420 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: 3 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -167.727143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.727143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.727143 (E_RNA) where: Base-Base interactions energy: -98.483 where: short stacking energy: -51.577 Base-Backbone interact. energy: -0.631 local terms energy: -70.057505 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -132.478170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.478170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.478170 (E_RNA) where: Base-Base interactions energy: -64.486 where: short stacking energy: -40.168 Base-Backbone interact. energy: -0.350 local terms energy: -67.642468 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -436.030479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.030479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.030479 (E_RNA) where: Base-Base interactions energy: -317.073 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.081 local terms energy: -118.877376 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -19.022 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: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -309.364496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.364496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.364496 (E_RNA) where: Base-Base interactions energy: -221.343 where: short stacking energy: -89.375 Base-Backbone interact. energy: 0.040 local terms energy: -88.062042 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -292.537626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.537626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.537626 (E_RNA) where: Base-Base interactions energy: -204.925 where: short stacking energy: -77.646 Base-Backbone interact. energy: -0.477 local terms energy: -88.527455 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -286.017503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.017503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.017503 (E_RNA) where: Base-Base interactions energy: -202.483 where: short stacking energy: -76.124 Base-Backbone interact. energy: -0.431 local terms energy: -84.716857 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -239.702609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.702609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.702609 (E_RNA) where: Base-Base interactions energy: -158.689 where: short stacking energy: -68.522 Base-Backbone interact. energy: -0.169 local terms energy: -80.845261 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -253.466428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.466428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.466428 (E_RNA) where: Base-Base interactions energy: -182.825 where: short stacking energy: -67.177 Base-Backbone interact. energy: 1.591 local terms energy: -72.231915 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -11.984 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -15.495 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: 3 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -166.349478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.349478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.349478 (E_RNA) where: Base-Base interactions energy: -101.091 where: short stacking energy: -56.347 Base-Backbone interact. energy: -0.176 local terms energy: -65.082140 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -8.638 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: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -115.905762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.905762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.905762 (E_RNA) where: Base-Base interactions energy: -67.172 where: short stacking energy: -26.397 Base-Backbone interact. energy: -0.060 local terms energy: -48.674131 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: 3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -423.220760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.220760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.220760 (E_RNA) where: Base-Base interactions energy: -315.854 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.001 local terms energy: -107.366358 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -320.502397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.502397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.502397 (E_RNA) where: Base-Base interactions energy: -227.801 where: short stacking energy: -92.065 Base-Backbone interact. energy: -0.444 local terms energy: -92.256812 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -23.828 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: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -295.783878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.783878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.783878 (E_RNA) where: Base-Base interactions energy: -218.082 where: short stacking energy: -92.946 Base-Backbone interact. energy: -0.074 local terms energy: -77.942934 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -289.023620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.023620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.023620 (E_RNA) where: Base-Base interactions energy: -205.818 where: short stacking energy: -85.468 Base-Backbone interact. energy: -0.287 local terms energy: -82.918332 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -263.548400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.548400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.548400 (E_RNA) where: Base-Base interactions energy: -190.746 where: short stacking energy: -82.756 Base-Backbone interact. energy: -0.414 local terms energy: -72.388110 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -2.871 tors. eta vs tors. theta energy: -18.455 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: 1 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -224.586689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.586689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.586689 (E_RNA) where: Base-Base interactions energy: -154.280 where: short stacking energy: -63.015 Base-Backbone interact. energy: -0.277 local terms energy: -70.030581 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -151.316511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.316511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.316511 (E_RNA) where: Base-Base interactions energy: -91.602 where: short stacking energy: -40.378 Base-Backbone interact. energy: -0.266 local terms energy: -59.448265 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -4.540 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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -125.330623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.330623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.330623 (E_RNA) where: Base-Base interactions energy: -57.802 where: short stacking energy: -31.624 Base-Backbone interact. energy: -0.280 local terms energy: -67.248559 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: 0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -416.402658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.402658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.402658 (E_RNA) where: Base-Base interactions energy: -313.854 where: short stacking energy: -121.987 Base-Backbone interact. energy: -0.002 local terms energy: -102.546893 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -324.151336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.151336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.151336 (E_RNA) where: Base-Base interactions energy: -228.584 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.532 local terms energy: -95.035978 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -25.464 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: 8 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -285.024937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.024937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.024937 (E_RNA) where: Base-Base interactions energy: -199.652 where: short stacking energy: -84.320 Base-Backbone interact. energy: -0.361 local terms energy: -86.218013 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -14.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -302.594843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.594843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.594843 (E_RNA) where: Base-Base interactions energy: -211.032 where: short stacking energy: -86.397 Base-Backbone interact. energy: -1.252 local terms energy: -90.364947 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -243.444237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.444237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.444237 (E_RNA) where: Base-Base interactions energy: -175.395 where: short stacking energy: -70.956 Base-Backbone interact. energy: -0.675 local terms energy: -67.374379 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -9.900 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: 1 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -230.428680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.428680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.428680 (E_RNA) where: Base-Base interactions energy: -167.160 where: short stacking energy: -67.343 Base-Backbone interact. energy: -0.567 local terms energy: -62.701332 where: bonds (distance) C4'-P energy: -8.564 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -142.929064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.929064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.929064 (E_RNA) where: Base-Base interactions energy: -94.428 where: short stacking energy: -36.744 Base-Backbone interact. energy: -0.528 local terms energy: -47.972743 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -6.959 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -129.895080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.895080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.895080 (E_RNA) where: Base-Base interactions energy: -64.983 where: short stacking energy: -37.475 Base-Backbone interact. energy: -0.420 local terms energy: -64.492056 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -417.262456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.262456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.262456 (E_RNA) where: Base-Base interactions energy: -315.157 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.001 local terms energy: -102.104253 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -30.690 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -318.131675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.131675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.131675 (E_RNA) where: Base-Base interactions energy: -220.475 where: short stacking energy: -95.401 Base-Backbone interact. energy: 0.431 local terms energy: -98.087486 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -309.368337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.368337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.368337 (E_RNA) where: Base-Base interactions energy: -216.672 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.375 local terms energy: -92.975528 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -282.129877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.129877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.129877 (E_RNA) where: Base-Base interactions energy: -204.687 where: short stacking energy: -87.094 Base-Backbone interact. energy: -0.006 local terms energy: -77.436902 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -17.329 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: 304 Temperature: 1.157143 Total energy: -254.182279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.182279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.182279 (E_RNA) where: Base-Base interactions energy: -175.145 where: short stacking energy: -74.322 Base-Backbone interact. energy: -0.059 local terms energy: -78.978298 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -13.212 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: 304 Temperature: 1.221429 Total energy: -233.925432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.925432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.925432 (E_RNA) where: Base-Base interactions energy: -161.748 where: short stacking energy: -66.692 Base-Backbone interact. energy: -0.494 local terms energy: -71.683073 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -159.982465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.982465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.982465 (E_RNA) where: Base-Base interactions energy: -97.884 where: short stacking energy: -44.515 Base-Backbone interact. energy: -0.238 local terms energy: -61.860500 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -127.531107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.531107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.531107 (E_RNA) where: Base-Base interactions energy: -69.237 where: short stacking energy: -34.430 Base-Backbone interact. energy: 0.889 local terms energy: -59.183250 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -4.889 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -425.675552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.675552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.675552 (E_RNA) where: Base-Base interactions energy: -319.451 where: short stacking energy: -119.799 Base-Backbone interact. energy: -0.041 local terms energy: -106.183676 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -29.921 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: 2 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -301.660057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.660057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.660057 (E_RNA) where: Base-Base interactions energy: -218.766 where: short stacking energy: -80.174 Base-Backbone interact. energy: -0.000 local terms energy: -83.119067 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -316.982168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.982168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.982168 (E_RNA) where: Base-Base interactions energy: -228.642 where: short stacking energy: -93.720 Base-Backbone interact. energy: -0.177 local terms energy: -88.331327 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -12.713 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: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -272.214089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.214089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.214089 (E_RNA) where: Base-Base interactions energy: -192.082 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.711 local terms energy: -79.421646 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -276.247926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.247926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.247926 (E_RNA) where: Base-Base interactions energy: -192.367 where: short stacking energy: -81.276 Base-Backbone interact. energy: -0.792 local terms energy: -83.697067 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -264.514661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.514661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.514661 (E_RNA) where: Base-Base interactions energy: -187.512 where: short stacking energy: -79.097 Base-Backbone interact. energy: -0.213 local terms energy: -76.790303 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -167.752541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.752541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.752541 (E_RNA) where: Base-Base interactions energy: -102.791 where: short stacking energy: -49.042 Base-Backbone interact. energy: 1.843 local terms energy: -66.803859 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -126.974434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.974434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.974434 (E_RNA) where: Base-Base interactions energy: -85.098 where: short stacking energy: -47.359 Base-Backbone interact. energy: -0.317 local terms energy: -41.559718 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -416.445166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.445166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.445166 (E_RNA) where: Base-Base interactions energy: -320.478 where: short stacking energy: -120.246 Base-Backbone interact. energy: -0.238 local terms energy: -95.729118 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -306.507521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507521 (E_RNA) where: Base-Base interactions energy: -213.914 where: short stacking energy: -82.416 Base-Backbone interact. energy: -0.652 local terms energy: -91.945465 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -319.379343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.379343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.379343 (E_RNA) where: Base-Base interactions energy: -227.468 where: short stacking energy: -98.755 Base-Backbone interact. energy: -0.305 local terms energy: -91.606181 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -11.273 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: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -259.799052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.799052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.799052 (E_RNA) where: Base-Base interactions energy: -174.692 where: short stacking energy: -75.599 Base-Backbone interact. energy: -1.538 local terms energy: -84.912466 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -266.931929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.931929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.931929 (E_RNA) where: Base-Base interactions energy: -187.055 where: short stacking energy: -77.365 Base-Backbone interact. energy: 0.357 local terms energy: -80.852920 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -228.341756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.341756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.341756 (E_RNA) where: Base-Base interactions energy: -155.842 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.299 local terms energy: -72.200278 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -10.328 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: 3 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -173.441559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.441559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.441559 (E_RNA) where: Base-Base interactions energy: -105.067 where: short stacking energy: -61.136 Base-Backbone interact. energy: -0.808 local terms energy: -67.566867 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -10.476 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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -97.329902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.329902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.329902 (E_RNA) where: Base-Base interactions energy: -42.273 where: short stacking energy: -21.702 Base-Backbone interact. energy: -0.990 local terms energy: -54.066159 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: 5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -408.511124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.511124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.511124 (E_RNA) where: Base-Base interactions energy: -305.325 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.000 local terms energy: -103.185814 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -331.357423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.357423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.357423 (E_RNA) where: Base-Base interactions energy: -233.159 where: short stacking energy: -101.290 Base-Backbone interact. energy: -0.893 local terms energy: -97.305665 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -300.050312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.050312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.050312 (E_RNA) where: Base-Base interactions energy: -214.152 where: short stacking energy: -82.446 Base-Backbone interact. energy: -0.595 local terms energy: -85.303181 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -271.899007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.899007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.899007 (E_RNA) where: Base-Base interactions energy: -194.084 where: short stacking energy: -71.478 Base-Backbone interact. energy: -0.429 local terms energy: -77.386793 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -14.009 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: 6 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -263.740727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.740727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.740727 (E_RNA) where: Base-Base interactions energy: -189.740 where: short stacking energy: -73.132 Base-Backbone interact. energy: -0.959 local terms energy: -74.688424 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -229.571065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.571065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.571065 (E_RNA) where: Base-Base interactions energy: -151.631 where: short stacking energy: -59.402 Base-Backbone interact. energy: -0.180 local terms energy: -77.759514 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -11.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -177.049999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.049999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.049999 (E_RNA) where: Base-Base interactions energy: -114.859 where: short stacking energy: -48.291 Base-Backbone interact. energy: -0.269 local terms energy: -61.922397 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -139.306484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.306484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.306484 (E_RNA) where: Base-Base interactions energy: -88.977 where: short stacking energy: -32.175 Base-Backbone interact. energy: -0.680 local terms energy: -49.650259 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -3.632 tors. eta vs tors. theta energy: 6.939 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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -431.840516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.840516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.840516 (E_RNA) where: Base-Base interactions energy: -322.779 where: short stacking energy: -121.278 Base-Backbone interact. energy: -0.000 local terms energy: -109.061032 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -32.436 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: 4 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -314.772935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.772935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.772935 (E_RNA) where: Base-Base interactions energy: -223.604 where: short stacking energy: -95.280 Base-Backbone interact. energy: 1.191 local terms energy: -92.360710 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -20.665 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: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -298.459620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.459620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.459620 (E_RNA) where: Base-Base interactions energy: -214.846 where: short stacking energy: -82.535 Base-Backbone interact. energy: -0.218 local terms energy: -85.302844 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -287.729346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.729346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.729346 (E_RNA) where: Base-Base interactions energy: -198.029 where: short stacking energy: -76.514 Base-Backbone interact. energy: -0.290 local terms energy: -90.400823 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -13.905 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: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -278.310354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.310354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.310354 (E_RNA) where: Base-Base interactions energy: -193.792 where: short stacking energy: -89.807 Base-Backbone interact. energy: -0.190 local terms energy: -84.328347 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -20.054 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: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -236.665452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.665452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.665452 (E_RNA) where: Base-Base interactions energy: -170.100 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.119 local terms energy: -66.446388 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -9.350 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -135.700744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.700744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.700744 (E_RNA) where: Base-Base interactions energy: -76.723 where: short stacking energy: -26.552 Base-Backbone interact. energy: 0.451 local terms energy: -59.428792 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -11.942 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: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -165.907285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.907285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.907285 (E_RNA) where: Base-Base interactions energy: -100.050 where: short stacking energy: -45.011 Base-Backbone interact. energy: -0.158 local terms energy: -65.700008 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -9.742 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -426.212588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.212588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.212588 (E_RNA) where: Base-Base interactions energy: -324.956 where: short stacking energy: -123.887 Base-Backbone interact. energy: -0.001 local terms energy: -101.255589 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -31.106 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: 4 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -317.936179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.936179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.936179 (E_RNA) where: Base-Base interactions energy: -217.090 where: short stacking energy: -91.917 Base-Backbone interact. energy: -0.247 local terms energy: -100.599167 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -18.028 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -291.688807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.688807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.688807 (E_RNA) where: Base-Base interactions energy: -206.891 where: short stacking energy: -77.639 Base-Backbone interact. energy: -0.215 local terms energy: -85.623194 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -282.784588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.784588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.784588 (E_RNA) where: Base-Base interactions energy: -202.187 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.855 local terms energy: -79.742679 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -283.934776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.934776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.934776 (E_RNA) where: Base-Base interactions energy: -201.436 where: short stacking energy: -88.077 Base-Backbone interact. energy: -0.329 local terms energy: -82.170268 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -22.948 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: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -243.983807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.983807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.983807 (E_RNA) where: Base-Base interactions energy: -164.457 where: short stacking energy: -66.255 Base-Backbone interact. energy: -0.812 local terms energy: -79.036950 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -9.794 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: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -121.231455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.231455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.231455 (E_RNA) where: Base-Base interactions energy: -76.577 where: short stacking energy: -48.216 Base-Backbone interact. energy: -0.629 local terms energy: -44.026099 where: bonds (distance) C4'-P energy: -4.649 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -141.327973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.327973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.327973 (E_RNA) where: Base-Base interactions energy: -84.367 where: short stacking energy: -50.715 Base-Backbone interact. energy: -0.159 local terms energy: -56.802007 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -431.636841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.636841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.636841 (E_RNA) where: Base-Base interactions energy: -317.125 where: short stacking energy: -118.074 Base-Backbone interact. energy: -0.001 local terms energy: -114.511627 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -34.067 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: 4 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -326.356925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.356925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.356925 (E_RNA) where: Base-Base interactions energy: -225.244 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.489 local terms energy: -101.934193 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -15.636 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: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -279.932603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.932603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.932603 (E_RNA) where: Base-Base interactions energy: -194.285 where: short stacking energy: -84.148 Base-Backbone interact. energy: -0.934 local terms energy: -84.713747 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -20.246 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: 2 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -285.941864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.941864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.941864 (E_RNA) where: Base-Base interactions energy: -203.815 where: short stacking energy: -78.816 Base-Backbone interact. energy: 0.059 local terms energy: -82.890058 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -243.175518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.175518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.175518 (E_RNA) where: Base-Base interactions energy: -159.949 where: short stacking energy: -67.402 Base-Backbone interact. energy: -0.148 local terms energy: -83.077906 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -14.828 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: 6 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -265.913411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.913411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.913411 (E_RNA) where: Base-Base interactions energy: -180.421 where: short stacking energy: -77.552 Base-Backbone interact. energy: -0.111 local terms energy: -85.381512 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -156.014039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.014039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.014039 (E_RNA) where: Base-Base interactions energy: -87.859 where: short stacking energy: -38.839 Base-Backbone interact. energy: 1.207 local terms energy: -69.361896 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -115.498926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.498926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.498926 (E_RNA) where: Base-Base interactions energy: -62.311 where: short stacking energy: -37.540 Base-Backbone interact. energy: -0.850 local terms energy: -52.445718 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: 0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -426.978660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.978660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.978660 (E_RNA) where: Base-Base interactions energy: -316.737 where: short stacking energy: -121.147 Base-Backbone interact. energy: -0.043 local terms energy: -110.198544 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -318.748258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.748258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.748258 (E_RNA) where: Base-Base interactions energy: -229.040 where: short stacking energy: -97.436 Base-Backbone interact. energy: 0.454 local terms energy: -91.392674 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -280.385626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.385626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.385626 (E_RNA) where: Base-Base interactions energy: -190.340 where: short stacking energy: -81.750 Base-Backbone interact. energy: 1.531 local terms energy: -91.577087 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -292.962634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.962634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.962634 (E_RNA) where: Base-Base interactions energy: -218.788 where: short stacking energy: -80.053 Base-Backbone interact. energy: -0.095 local terms energy: -78.509601 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -242.293681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.293681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.293681 (E_RNA) where: Base-Base interactions energy: -174.878 where: short stacking energy: -77.141 Base-Backbone interact. energy: 0.899 local terms energy: -68.314081 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -8.820 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: 311 Temperature: 1.221429 Total energy: -245.509577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.509577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.509577 (E_RNA) where: Base-Base interactions energy: -163.419 where: short stacking energy: -72.379 Base-Backbone interact. energy: 2.873 local terms energy: -85.872207 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -175.384555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.384555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.384555 (E_RNA) where: Base-Base interactions energy: -109.189 where: short stacking energy: -63.319 Base-Backbone interact. energy: -0.189 local terms energy: -66.006858 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -7.891 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: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -155.021057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.021057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.021057 (E_RNA) where: Base-Base interactions energy: -99.072 where: short stacking energy: -50.228 Base-Backbone interact. energy: 1.624 local terms energy: -57.572609 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -3.922 tors. eta vs tors. theta energy: -8.990 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: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -430.863810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.863810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.863810 (E_RNA) where: Base-Base interactions energy: -316.962 where: short stacking energy: -123.729 Base-Backbone interact. energy: -0.402 local terms energy: -113.499997 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -324.829494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.829494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.829494 (E_RNA) where: Base-Base interactions energy: -223.080 where: short stacking energy: -92.411 Base-Backbone interact. energy: 0.027 local terms energy: -101.777304 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -20.710 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: 2 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -289.435564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.435564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.435564 (E_RNA) where: Base-Base interactions energy: -207.635 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.918 local terms energy: -80.927749 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -276.390821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.390821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.390821 (E_RNA) where: Base-Base interactions energy: -203.162 where: short stacking energy: -90.573 Base-Backbone interact. energy: -0.614 local terms energy: -72.614938 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -10.552 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -21.212 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: 6 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -262.839510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.839510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.839510 (E_RNA) where: Base-Base interactions energy: -173.443 where: short stacking energy: -66.234 Base-Backbone interact. energy: -0.251 local terms energy: -89.145516 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -245.607272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.607272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.607272 (E_RNA) where: Base-Base interactions energy: -171.461 where: short stacking energy: -68.696 Base-Backbone interact. energy: -0.633 local terms energy: -73.512813 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -11.020 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: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -178.646822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.646822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.646822 (E_RNA) where: Base-Base interactions energy: -102.520 where: short stacking energy: -55.311 Base-Backbone interact. energy: -0.216 local terms energy: -75.910025 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -10.434 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -139.031372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.031372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.031372 (E_RNA) where: Base-Base interactions energy: -80.014 where: short stacking energy: -29.682 Base-Backbone interact. energy: -1.003 local terms energy: -58.014257 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -429.250639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.250639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.250639 (E_RNA) where: Base-Base interactions energy: -323.262 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.157 local terms energy: -105.832014 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -319.290517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.290517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.290517 (E_RNA) where: Base-Base interactions energy: -224.444 where: short stacking energy: -93.796 Base-Backbone interact. energy: 0.514 local terms energy: -95.360232 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -303.077966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.077966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.077966 (E_RNA) where: Base-Base interactions energy: -217.744 where: short stacking energy: -80.705 Base-Backbone interact. energy: -0.160 local terms energy: -85.173334 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -13.837 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: 6 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -270.656243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.656243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.656243 (E_RNA) where: Base-Base interactions energy: -174.944 where: short stacking energy: -80.560 Base-Backbone interact. energy: 0.150 local terms energy: -95.862513 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -264.223393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.223393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.223393 (E_RNA) where: Base-Base interactions energy: -181.517 where: short stacking energy: -83.358 Base-Backbone interact. energy: -0.160 local terms energy: -82.546841 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -7.677 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: 1 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -222.105796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.105796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.105796 (E_RNA) where: Base-Base interactions energy: -153.058 where: short stacking energy: -53.837 Base-Backbone interact. energy: -0.227 local terms energy: -68.878620 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -163.387129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.387129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.387129 (E_RNA) where: Base-Base interactions energy: -93.600 where: short stacking energy: -41.496 Base-Backbone interact. energy: -0.236 local terms energy: -69.551444 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -137.045195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.045195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.045195 (E_RNA) where: Base-Base interactions energy: -74.010 where: short stacking energy: -36.032 Base-Backbone interact. energy: 0.383 local terms energy: -63.418133 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -426.315465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.315465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.315465 (E_RNA) where: Base-Base interactions energy: -316.793 where: short stacking energy: -119.643 Base-Backbone interact. energy: -0.239 local terms energy: -109.282693 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -32.052 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: 4 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -331.869321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.869321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.869321 (E_RNA) where: Base-Base interactions energy: -235.300 where: short stacking energy: -97.263 Base-Backbone interact. energy: -0.369 local terms energy: -96.199583 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -21.009 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: 2 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -298.813774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.813774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.813774 (E_RNA) where: Base-Base interactions energy: -216.352 where: short stacking energy: -92.123 Base-Backbone interact. energy: 0.785 local terms energy: -83.408431 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -260.789703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.789703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.789703 (E_RNA) where: Base-Base interactions energy: -176.897 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.015 local terms energy: -84.305889 where: bonds (distance) C4'-P energy: -7.878 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -239.507528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.507528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.507528 (E_RNA) where: Base-Base interactions energy: -164.011 where: short stacking energy: -64.683 Base-Backbone interact. energy: -0.133 local terms energy: -75.426192 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -249.612458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.612458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.612458 (E_RNA) where: Base-Base interactions energy: -177.618 where: short stacking energy: -76.550 Base-Backbone interact. energy: -0.127 local terms energy: -71.867894 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -12.247 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: 5 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -138.511921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.511921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.511921 (E_RNA) where: Base-Base interactions energy: -82.990 where: short stacking energy: -32.984 Base-Backbone interact. energy: -0.290 local terms energy: -55.508066 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -5.047 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: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -152.763360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.763360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.763360 (E_RNA) where: Base-Base interactions energy: -88.685 where: short stacking energy: -45.059 Base-Backbone interact. energy: -0.765 local terms energy: -63.313802 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -424.881794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.881794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.881794 (E_RNA) where: Base-Base interactions energy: -317.616 where: short stacking energy: -117.631 Base-Backbone interact. energy: -0.003 local terms energy: -107.262971 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -337.078315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.078315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.078315 (E_RNA) where: Base-Base interactions energy: -240.782 where: short stacking energy: -98.070 Base-Backbone interact. energy: -0.350 local terms energy: -95.945482 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -298.847041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.847041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.847041 (E_RNA) where: Base-Base interactions energy: -219.036 where: short stacking energy: -84.256 Base-Backbone interact. energy: 0.166 local terms energy: -80.577674 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -274.065427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.065427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.065427 (E_RNA) where: Base-Base interactions energy: -184.210 where: short stacking energy: -78.402 Base-Backbone interact. energy: -0.201 local terms energy: -89.654364 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -249.987464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.987464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.987464 (E_RNA) where: Base-Base interactions energy: -183.189 where: short stacking energy: -75.385 Base-Backbone interact. energy: 1.157 local terms energy: -68.283824 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -271.871664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.871664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.871664 (E_RNA) where: Base-Base interactions energy: -190.117 where: short stacking energy: -75.691 Base-Backbone interact. energy: 1.150 local terms energy: -82.904278 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -15.076 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: 5 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -169.091695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.091695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.091695 (E_RNA) where: Base-Base interactions energy: -103.715 where: short stacking energy: -50.056 Base-Backbone interact. energy: 0.895 local terms energy: -66.271634 where: bonds (distance) C4'-P energy: -9.106 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -7.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -178.080484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.080484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.080484 (E_RNA) where: Base-Base interactions energy: -106.281 where: short stacking energy: -59.442 Base-Backbone interact. energy: -0.360 local terms energy: -71.439217 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -9.821 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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -425.803869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.803869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.803869 (E_RNA) where: Base-Base interactions energy: -318.368 where: short stacking energy: -118.237 Base-Backbone interact. energy: -0.000 local terms energy: -107.435391 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -31.058 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: 4 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -319.245221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.245221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.245221 (E_RNA) where: Base-Base interactions energy: -230.562 where: short stacking energy: -100.559 Base-Backbone interact. energy: -0.284 local terms energy: -88.701809 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -275.606328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.606328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.606328 (E_RNA) where: Base-Base interactions energy: -184.941 where: short stacking energy: -80.256 Base-Backbone interact. energy: -0.160 local terms energy: -91.602862 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -294.070702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.070702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.070702 (E_RNA) where: Base-Base interactions energy: -217.981 where: short stacking energy: -81.428 Base-Backbone interact. energy: -0.139 local terms energy: -76.478614 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -237.477189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.477189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.477189 (E_RNA) where: Base-Base interactions energy: -165.446 where: short stacking energy: -71.905 Base-Backbone interact. energy: -0.146 local terms energy: -71.885086 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -264.434200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.434200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.434200 (E_RNA) where: Base-Base interactions energy: -182.079 where: short stacking energy: -75.324 Base-Backbone interact. energy: -0.414 local terms energy: -81.940810 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -19.064 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: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -138.624545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.624545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.624545 (E_RNA) where: Base-Base interactions energy: -70.574 where: short stacking energy: -34.330 Base-Backbone interact. energy: -0.187 local terms energy: -67.863268 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -4.022 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -148.473875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.473875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.473875 (E_RNA) where: Base-Base interactions energy: -84.874 where: short stacking energy: -41.644 Base-Backbone interact. energy: -0.649 local terms energy: -62.950302 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -424.724878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.724878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.724878 (E_RNA) where: Base-Base interactions energy: -318.782 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.445 local terms energy: -105.497652 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -327.159183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.159183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.159183 (E_RNA) where: Base-Base interactions energy: -233.986 where: short stacking energy: -94.774 Base-Backbone interact. energy: -0.470 local terms energy: -92.703880 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -23.421 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: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -285.145172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.145172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.145172 (E_RNA) where: Base-Base interactions energy: -194.792 where: short stacking energy: -85.765 Base-Backbone interact. energy: 0.292 local terms energy: -90.645595 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -281.717478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.717478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.717478 (E_RNA) where: Base-Base interactions energy: -199.576 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.172 local terms energy: -81.969049 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -17.943 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: 1 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -234.914733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.914733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.914733 (E_RNA) where: Base-Base interactions energy: -161.950 where: short stacking energy: -62.565 Base-Backbone interact. energy: -0.331 local terms energy: -72.633465 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -7.538 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -251.823130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.823130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.823130 (E_RNA) where: Base-Base interactions energy: -167.127 where: short stacking energy: -60.967 Base-Backbone interact. energy: 0.350 local terms energy: -85.046077 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -18.992 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: 5 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -131.258817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.258817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.258817 (E_RNA) where: Base-Base interactions energy: -71.309 where: short stacking energy: -36.230 Base-Backbone interact. energy: -2.908 local terms energy: -57.041590 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: 2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -149.212371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.212371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.212371 (E_RNA) where: Base-Base interactions energy: -91.549 where: short stacking energy: -50.444 Base-Backbone interact. energy: 0.266 local terms energy: -57.929626 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -2.702 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: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -426.792973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.792973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.792973 (E_RNA) where: Base-Base interactions energy: -315.976 where: short stacking energy: -122.859 Base-Backbone interact. energy: -0.000 local terms energy: -110.816839 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -315.030857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.030857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.030857 (E_RNA) where: Base-Base interactions energy: -224.538 where: short stacking energy: -89.806 Base-Backbone interact. energy: -0.178 local terms energy: -90.314868 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -289.617802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.617802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.617802 (E_RNA) where: Base-Base interactions energy: -203.182 where: short stacking energy: -80.900 Base-Backbone interact. energy: 0.858 local terms energy: -88.808124 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -289.760824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.760824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.760824 (E_RNA) where: Base-Base interactions energy: -204.738 where: short stacking energy: -82.036 Base-Backbone interact. energy: -0.667 local terms energy: -84.355767 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -16.568 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: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -266.493462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.493462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.493462 (E_RNA) where: Base-Base interactions energy: -184.242 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.283 local terms energy: -81.967747 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -240.214119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.214119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.214119 (E_RNA) where: Base-Base interactions energy: -167.450 where: short stacking energy: -75.890 Base-Backbone interact. energy: -0.068 local terms energy: -73.310738 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -9.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -164.416049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.416049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.416049 (E_RNA) where: Base-Base interactions energy: -100.080 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.324 local terms energy: -64.012122 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -8.313 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: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -134.228720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.228720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.228720 (E_RNA) where: Base-Base interactions energy: -76.413 where: short stacking energy: -42.630 Base-Backbone interact. energy: -1.869 local terms energy: -55.946843 where: bonds (distance) C4'-P energy: -3.732 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -428.133652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.133652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.133652 (E_RNA) where: Base-Base interactions energy: -314.110 where: short stacking energy: -115.756 Base-Backbone interact. energy: -0.000 local terms energy: -114.023474 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -323.352625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.352625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.352625 (E_RNA) where: Base-Base interactions energy: -232.996 where: short stacking energy: -91.626 Base-Backbone interact. energy: -1.365 local terms energy: -88.991544 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -291.210694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.210694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.210694 (E_RNA) where: Base-Base interactions energy: -207.580 where: short stacking energy: -82.954 Base-Backbone interact. energy: -0.572 local terms energy: -83.373955 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -13.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -257.575727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.575727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.575727 (E_RNA) where: Base-Base interactions energy: -179.552 where: short stacking energy: -76.897 Base-Backbone interact. energy: 0.982 local terms energy: -79.005367 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -253.248140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.248140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.248140 (E_RNA) where: Base-Base interactions energy: -171.316 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.091 local terms energy: -81.840999 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -16.150 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: 319 Temperature: 1.221429 Total energy: -232.646249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.646249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.646249 (E_RNA) where: Base-Base interactions energy: -158.756 where: short stacking energy: -68.229 Base-Backbone interact. energy: -0.766 local terms energy: -73.124196 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -163.321014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.321014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.321014 (E_RNA) where: Base-Base interactions energy: -92.720 where: short stacking energy: -46.527 Base-Backbone interact. energy: -0.159 local terms energy: -70.442396 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -154.549029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.549029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.549029 (E_RNA) where: Base-Base interactions energy: -105.679 where: short stacking energy: -38.693 Base-Backbone interact. energy: -0.266 local terms energy: -48.603455 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -0.937 tors. eta vs tors. theta energy: -4.020 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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -429.072447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.072447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.072447 (E_RNA) where: Base-Base interactions energy: -312.309 where: short stacking energy: -118.616 Base-Backbone interact. energy: -0.000 local terms energy: -116.763698 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -34.020 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: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -305.815754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.815754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.815754 (E_RNA) where: Base-Base interactions energy: -214.987 where: short stacking energy: -81.376 Base-Backbone interact. energy: -0.827 local terms energy: -90.002621 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -266.754779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.754779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.754779 (E_RNA) where: Base-Base interactions energy: -185.901 where: short stacking energy: -78.102 Base-Backbone interact. energy: -0.687 local terms energy: -80.166797 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -291.187692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.187692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.187692 (E_RNA) where: Base-Base interactions energy: -214.238 where: short stacking energy: -80.476 Base-Backbone interact. energy: 0.869 local terms energy: -77.819048 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -233.946078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.946078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.946078 (E_RNA) where: Base-Base interactions energy: -160.770 where: short stacking energy: -58.000 Base-Backbone interact. energy: -0.191 local terms energy: -72.985286 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -6.543 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: 6 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -240.196359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.196359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.196359 (E_RNA) where: Base-Base interactions energy: -176.283 where: short stacking energy: -74.189 Base-Backbone interact. energy: 0.839 local terms energy: -64.752693 where: bonds (distance) C4'-P energy: -7.957 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -165.908820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.908820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.908820 (E_RNA) where: Base-Base interactions energy: -102.367 where: short stacking energy: -48.349 Base-Backbone interact. energy: -0.734 local terms energy: -62.808151 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -151.874493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.874493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.874493 (E_RNA) where: Base-Base interactions energy: -97.290 where: short stacking energy: -43.278 Base-Backbone interact. energy: -0.401 local terms energy: -54.183598 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -1.967 tors. eta vs tors. theta energy: -1.439 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: 321 Temperature: 0.900000 Total energy: -426.338330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.338330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.338330 (E_RNA) where: Base-Base interactions energy: -314.867 where: short stacking energy: -123.024 Base-Backbone interact. energy: -0.240 local terms energy: -111.231003 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -315.951730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.951730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.951730 (E_RNA) where: Base-Base interactions energy: -220.269 where: short stacking energy: -97.683 Base-Backbone interact. energy: -0.207 local terms energy: -95.475779 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -273.492354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.492354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.492354 (E_RNA) where: Base-Base interactions energy: -193.045 where: short stacking energy: -79.038 Base-Backbone interact. energy: -1.695 local terms energy: -78.948448 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -287.659114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.659114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.659114 (E_RNA) where: Base-Base interactions energy: -210.752 where: short stacking energy: -75.550 Base-Backbone interact. energy: -0.211 local terms energy: -76.696224 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -235.449444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.449444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.449444 (E_RNA) where: Base-Base interactions energy: -160.673 where: short stacking energy: -64.265 Base-Backbone interact. energy: -0.186 local terms energy: -74.590270 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -229.082337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.082337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.082337 (E_RNA) where: Base-Base interactions energy: -152.383 where: short stacking energy: -67.650 Base-Backbone interact. energy: 0.741 local terms energy: -77.440315 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -13.514 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: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -189.408323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.408323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.408323 (E_RNA) where: Base-Base interactions energy: -120.046 where: short stacking energy: -57.845 Base-Backbone interact. energy: -0.320 local terms energy: -69.353295 where: bonds (distance) C4'-P energy: -6.617 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -156.491213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.491213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.491213 (E_RNA) where: Base-Base interactions energy: -104.184 where: short stacking energy: -39.116 Base-Backbone interact. energy: 1.018 local terms energy: -53.508892 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -419.434625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.434625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.434625 (E_RNA) where: Base-Base interactions energy: -307.154 where: short stacking energy: -116.169 Base-Backbone interact. energy: -0.002 local terms energy: -112.278164 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -311.419730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.419730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.419730 (E_RNA) where: Base-Base interactions energy: -219.444 where: short stacking energy: -87.774 Base-Backbone interact. energy: -0.277 local terms energy: -91.698134 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -19.201 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: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -269.768072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.768072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.768072 (E_RNA) where: Base-Base interactions energy: -185.932 where: short stacking energy: -74.508 Base-Backbone interact. energy: -0.183 local terms energy: -83.652441 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -281.268386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.268386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.268386 (E_RNA) where: Base-Base interactions energy: -189.984 where: short stacking energy: -71.825 Base-Backbone interact. energy: -0.260 local terms energy: -91.024486 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -16.415 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -245.306967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.306967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.306967 (E_RNA) where: Base-Base interactions energy: -167.236 where: short stacking energy: -72.648 Base-Backbone interact. energy: -0.229 local terms energy: -77.841859 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -230.503416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.503416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.503416 (E_RNA) where: Base-Base interactions energy: -150.493 where: short stacking energy: -51.626 Base-Backbone interact. energy: -0.046 local terms energy: -79.965308 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -6.995 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: 3 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -202.395789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.395789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.395789 (E_RNA) where: Base-Base interactions energy: -143.263 where: short stacking energy: -70.673 Base-Backbone interact. energy: -0.743 local terms energy: -60.477022 where: bonds (distance) C4'-P energy: -8.838 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -143.251886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.251886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.251886 (E_RNA) where: Base-Base interactions energy: -79.702 where: short stacking energy: -34.374 Base-Backbone interact. energy: 0.546 local terms energy: -64.096148 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: 2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -423.249602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.249602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.249602 (E_RNA) where: Base-Base interactions energy: -316.156 where: short stacking energy: -119.359 Base-Backbone interact. energy: -0.157 local terms energy: -106.936802 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -32.721 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: 4 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -306.979791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.979791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.979791 (E_RNA) where: Base-Base interactions energy: -217.285 where: short stacking energy: -87.819 Base-Backbone interact. energy: 0.861 local terms energy: -90.556303 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -273.907072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.907072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.907072 (E_RNA) where: Base-Base interactions energy: -193.982 where: short stacking energy: -73.864 Base-Backbone interact. energy: -0.161 local terms energy: -79.764632 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -16.917 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: 2 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -293.215499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.215499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.215499 (E_RNA) where: Base-Base interactions energy: -209.653 where: short stacking energy: -75.125 Base-Backbone interact. energy: -1.105 local terms energy: -82.457957 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -256.855016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.855016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.855016 (E_RNA) where: Base-Base interactions energy: -177.336 where: short stacking energy: -72.156 Base-Backbone interact. energy: 0.184 local terms energy: -79.702775 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -15.358 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: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -225.015131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.015131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.015131 (E_RNA) where: Base-Base interactions energy: -149.821 where: short stacking energy: -59.028 Base-Backbone interact. energy: 1.205 local terms energy: -76.476244 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -176.788710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.788710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.788710 (E_RNA) where: Base-Base interactions energy: -125.481 where: short stacking energy: -50.097 Base-Backbone interact. energy: -1.232 local terms energy: -50.075590 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -10.713 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -138.574688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.574688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.574688 (E_RNA) where: Base-Base interactions energy: -73.716 where: short stacking energy: -32.079 Base-Backbone interact. energy: -0.416 local terms energy: -64.442550 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: 2.201 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: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -430.360899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.360899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.360899 (E_RNA) where: Base-Base interactions energy: -321.780 where: short stacking energy: -123.179 Base-Backbone interact. energy: -0.123 local terms energy: -108.457991 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -13.187 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -295.385555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.385555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.385555 (E_RNA) where: Base-Base interactions energy: -203.224 where: short stacking energy: -83.312 Base-Backbone interact. energy: -0.578 local terms energy: -91.583198 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -301.770556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.770556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.770556 (E_RNA) where: Base-Base interactions energy: -220.246 where: short stacking energy: -80.972 Base-Backbone interact. energy: -0.674 local terms energy: -81.777767 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -267.142261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.142261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.142261 (E_RNA) where: Base-Base interactions energy: -181.982 where: short stacking energy: -75.466 Base-Backbone interact. energy: -0.358 local terms energy: -84.802171 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -259.764872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.764872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.764872 (E_RNA) where: Base-Base interactions energy: -176.789 where: short stacking energy: -72.900 Base-Backbone interact. energy: -0.085 local terms energy: -82.890377 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -15.655 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: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -222.851888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.851888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.851888 (E_RNA) where: Base-Base interactions energy: -170.254 where: short stacking energy: -68.567 Base-Backbone interact. energy: -0.882 local terms energy: -51.716042 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -3.565 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: 3 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -172.578701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.578701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.578701 (E_RNA) where: Base-Base interactions energy: -109.448 where: short stacking energy: -49.887 Base-Backbone interact. energy: -0.551 local terms energy: -63.674046 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -4.981 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: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -137.979996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.979996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.979996 (E_RNA) where: Base-Base interactions energy: -77.637 where: short stacking energy: -40.469 Base-Backbone interact. energy: -0.348 local terms energy: -59.994611 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -425.249536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.249536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.249536 (E_RNA) where: Base-Base interactions energy: -316.918 where: short stacking energy: -124.185 Base-Backbone interact. energy: -0.082 local terms energy: -108.351597 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -305.946009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.946009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.946009 (E_RNA) where: Base-Base interactions energy: -221.014 where: short stacking energy: -84.065 Base-Backbone interact. energy: -0.974 local terms energy: -83.958178 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -16.695 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: 4 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -272.040275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.040275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.040275 (E_RNA) where: Base-Base interactions energy: -192.063 where: short stacking energy: -70.595 Base-Backbone interact. energy: -0.853 local terms energy: -79.124615 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -257.735608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.735608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.735608 (E_RNA) where: Base-Base interactions energy: -174.750 where: short stacking energy: -71.131 Base-Backbone interact. energy: -0.026 local terms energy: -82.959965 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -267.025580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.025580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.025580 (E_RNA) where: Base-Base interactions energy: -184.234 where: short stacking energy: -75.484 Base-Backbone interact. energy: 0.438 local terms energy: -83.230370 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -221.636988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.636988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.636988 (E_RNA) where: Base-Base interactions energy: -159.516 where: short stacking energy: -57.976 Base-Backbone interact. energy: 0.320 local terms energy: -63.552774 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -119.197172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.197172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.197172 (E_RNA) where: Base-Base interactions energy: -66.813 where: short stacking energy: -42.768 Base-Backbone interact. energy: -0.553 local terms energy: -51.831162 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -2.745 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -144.989209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.989209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.989209 (E_RNA) where: Base-Base interactions energy: -82.088 where: short stacking energy: -52.368 Base-Backbone interact. energy: 0.997 local terms energy: -63.897978 where: bonds (distance) C4'-P energy: -7.387 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -422.902563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.902563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.902563 (E_RNA) where: Base-Base interactions energy: -314.814 where: short stacking energy: -119.682 Base-Backbone interact. energy: -0.042 local terms energy: -108.482887 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -292.358042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.358042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.358042 (E_RNA) where: Base-Base interactions energy: -209.986 where: short stacking energy: -80.275 Base-Backbone interact. energy: -0.500 local terms energy: -81.872070 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -281.422194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.422194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.422194 (E_RNA) where: Base-Base interactions energy: -196.422 where: short stacking energy: -83.154 Base-Backbone interact. energy: -0.383 local terms energy: -84.616861 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -15.771 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: 4 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -295.777027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.777027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.777027 (E_RNA) where: Base-Base interactions energy: -214.546 where: short stacking energy: -80.271 Base-Backbone interact. energy: -0.382 local terms energy: -80.848883 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -271.256322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.256322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.256322 (E_RNA) where: Base-Base interactions energy: -192.484 where: short stacking energy: -79.789 Base-Backbone interact. energy: 0.830 local terms energy: -80.387026 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -228.456594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.456594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.456594 (E_RNA) where: Base-Base interactions energy: -160.575 where: short stacking energy: -70.877 Base-Backbone interact. energy: -0.282 local terms energy: -67.599100 where: bonds (distance) C4'-P energy: -7.039 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -11.094 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: 5 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -153.126105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.126105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.126105 (E_RNA) where: Base-Base interactions energy: -92.215 where: short stacking energy: -47.095 Base-Backbone interact. energy: -0.259 local terms energy: -60.651815 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -8.052 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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -116.950455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.950455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.950455 (E_RNA) where: Base-Base interactions energy: -53.899 where: short stacking energy: -31.505 Base-Backbone interact. energy: -0.968 local terms energy: -62.083399 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -1.416 tors. eta vs tors. theta energy: -5.078 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: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -426.611946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.611946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.611946 (E_RNA) where: Base-Base interactions energy: -324.398 where: short stacking energy: -125.016 Base-Backbone interact. energy: -0.001 local terms energy: -102.213162 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -288.288445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.288445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.288445 (E_RNA) where: Base-Base interactions energy: -207.132 where: short stacking energy: -80.137 Base-Backbone interact. energy: -1.230 local terms energy: -79.926603 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -16.518 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: 6 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -293.721928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.721928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.721928 (E_RNA) where: Base-Base interactions energy: -198.858 where: short stacking energy: -88.595 Base-Backbone interact. energy: -0.273 local terms energy: -94.591167 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -291.443091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.443091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.443091 (E_RNA) where: Base-Base interactions energy: -201.063 where: short stacking energy: -79.147 Base-Backbone interact. energy: 0.646 local terms energy: -91.026101 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -275.484632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.484632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.484632 (E_RNA) where: Base-Base interactions energy: -196.809 where: short stacking energy: -78.030 Base-Backbone interact. energy: 1.967 local terms energy: -80.642879 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -160.455635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.455635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.455635 (E_RNA) where: Base-Base interactions energy: -96.812 where: short stacking energy: -43.126 Base-Backbone interact. energy: 2.106 local terms energy: -65.749630 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -5.750 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: 1 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -224.717423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.717423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.717423 (E_RNA) where: Base-Base interactions energy: -150.498 where: short stacking energy: -52.497 Base-Backbone interact. energy: 0.898 local terms energy: -75.117582 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -99.187746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.187746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.187746 (E_RNA) where: Base-Base interactions energy: -41.122 where: short stacking energy: -33.417 Base-Backbone interact. energy: 2.591 local terms energy: -60.657053 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -9.497 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -2.005 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -417.557135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.557135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.557135 (E_RNA) where: Base-Base interactions energy: -312.625 where: short stacking energy: -119.949 Base-Backbone interact. energy: -0.002 local terms energy: -105.137188 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -300.457306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.457306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.457306 (E_RNA) where: Base-Base interactions energy: -206.364 where: short stacking energy: -76.763 Base-Backbone interact. energy: -0.296 local terms energy: -93.798279 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -304.310323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.310323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.310323 (E_RNA) where: Base-Base interactions energy: -220.802 where: short stacking energy: -87.860 Base-Backbone interact. energy: -0.303 local terms energy: -83.205035 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -263.532651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.532651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.532651 (E_RNA) where: Base-Base interactions energy: -176.540 where: short stacking energy: -70.359 Base-Backbone interact. energy: -0.325 local terms energy: -86.667927 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -17.120 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: 8 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -263.633266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.633266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.633266 (E_RNA) where: Base-Base interactions energy: -184.665 where: short stacking energy: -77.255 Base-Backbone interact. energy: -0.701 local terms energy: -78.266905 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -158.814291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.814291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.814291 (E_RNA) where: Base-Base interactions energy: -87.165 where: short stacking energy: -43.767 Base-Backbone interact. energy: -1.322 local terms energy: -70.327365 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -211.344911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.344911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.344911 (E_RNA) where: Base-Base interactions energy: -149.306 where: short stacking energy: -59.360 Base-Backbone interact. energy: 0.368 local terms energy: -62.406897 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -9.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -127.592927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.592927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.592927 (E_RNA) where: Base-Base interactions energy: -62.435 where: short stacking energy: -35.955 Base-Backbone interact. energy: 0.209 local terms energy: -65.366346 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -419.902724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.902724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.902724 (E_RNA) where: Base-Base interactions energy: -317.257 where: short stacking energy: -122.398 Base-Backbone interact. energy: -0.000 local terms energy: -102.645496 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -316.100997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.100997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.100997 (E_RNA) where: Base-Base interactions energy: -228.179 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.165 local terms energy: -87.757022 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -21.575 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: 2 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -295.868671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.868671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.868671 (E_RNA) where: Base-Base interactions energy: -209.613 where: short stacking energy: -81.428 Base-Backbone interact. energy: -1.128 local terms energy: -85.591192 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -276.788931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.788931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.788931 (E_RNA) where: Base-Base interactions energy: -192.777 where: short stacking energy: -80.200 Base-Backbone interact. energy: 0.019 local terms energy: -84.030957 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -257.307380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.307380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.307380 (E_RNA) where: Base-Base interactions energy: -179.331 where: short stacking energy: -83.415 Base-Backbone interact. energy: -1.108 local terms energy: -76.868324 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -15.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -234.060084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.060084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.060084 (E_RNA) where: Base-Base interactions energy: -160.004 where: short stacking energy: -64.058 Base-Backbone interact. energy: -0.320 local terms energy: -73.735650 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -142.134229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.134229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.134229 (E_RNA) where: Base-Base interactions energy: -87.117 where: short stacking energy: -49.653 Base-Backbone interact. energy: 0.678 local terms energy: -58.043182 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -5.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -98.043749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.043749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.043749 (E_RNA) where: Base-Base interactions energy: -35.989 where: short stacking energy: -28.704 Base-Backbone interact. energy: -0.927 local terms energy: -61.128283 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: 1.711 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: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -426.208154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.208154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.208154 (E_RNA) where: Base-Base interactions energy: -314.178 where: short stacking energy: -118.229 Base-Backbone interact. energy: -0.001 local terms energy: -112.029906 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -326.408813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.408813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.408813 (E_RNA) where: Base-Base interactions energy: -234.046 where: short stacking energy: -96.036 Base-Backbone interact. energy: -0.310 local terms energy: -92.330141 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -303.002709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.002709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.002709 (E_RNA) where: Base-Base interactions energy: -218.448 where: short stacking energy: -81.846 Base-Backbone interact. energy: -0.676 local terms energy: -84.002485 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -286.935200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.935200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.935200 (E_RNA) where: Base-Base interactions energy: -198.157 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.389 local terms energy: -88.389311 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -18.957 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: 6 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -254.479409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.479409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.479409 (E_RNA) where: Base-Base interactions energy: -168.301 where: short stacking energy: -81.160 Base-Backbone interact. energy: -0.324 local terms energy: -85.854695 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -15.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -220.114457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.114457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.114457 (E_RNA) where: Base-Base interactions energy: -160.323 where: short stacking energy: -64.430 Base-Backbone interact. energy: -0.360 local terms energy: -59.431758 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -9.802 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -138.660482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.660482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.660482 (E_RNA) where: Base-Base interactions energy: -81.295 where: short stacking energy: -38.148 Base-Backbone interact. energy: -0.018 local terms energy: -57.440870 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -142.557041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.557041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.557041 (E_RNA) where: Base-Base interactions energy: -83.362 where: short stacking energy: -27.497 Base-Backbone interact. energy: 0.127 local terms energy: -59.724294 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -3.163 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -431.745887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.745887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.745887 (E_RNA) where: Base-Base interactions energy: -316.350 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.000 local terms energy: -115.395050 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -317.430503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.430503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.430503 (E_RNA) where: Base-Base interactions energy: -225.242 where: short stacking energy: -90.931 Base-Backbone interact. energy: -0.829 local terms energy: -91.359603 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -305.942364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.942364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.942364 (E_RNA) where: Base-Base interactions energy: -217.947 where: short stacking energy: -78.735 Base-Backbone interact. energy: -0.439 local terms energy: -87.869194 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -288.718281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.718281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.718281 (E_RNA) where: Base-Base interactions energy: -197.642 where: short stacking energy: -83.370 Base-Backbone interact. energy: -0.106 local terms energy: -90.970478 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -16.529 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: 6 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -242.273937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.273937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.273937 (E_RNA) where: Base-Base interactions energy: -160.497 where: short stacking energy: -67.312 Base-Backbone interact. energy: -0.627 local terms energy: -81.149458 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -15.781 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: 1 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -236.676132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.676132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.676132 (E_RNA) where: Base-Base interactions energy: -152.563 where: short stacking energy: -62.452 Base-Backbone interact. energy: 0.256 local terms energy: -84.368763 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -184.457210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.457210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.457210 (E_RNA) where: Base-Base interactions energy: -118.961 where: short stacking energy: -58.439 Base-Backbone interact. energy: 0.713 local terms energy: -66.209861 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -15.460 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: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -148.511034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.511034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.511034 (E_RNA) where: Base-Base interactions energy: -90.595 where: short stacking energy: -36.288 Base-Backbone interact. energy: -1.147 local terms energy: -57.896830 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: 1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -429.843658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.843658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.843658 (E_RNA) where: Base-Base interactions energy: -320.087 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.414 local terms energy: -109.343107 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -327.972174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.972174 (E_RNA) where: Base-Base interactions energy: -229.850 where: short stacking energy: -95.430 Base-Backbone interact. energy: 0.066 local terms energy: -98.188772 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -22.039 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: 2 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -304.158405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.158405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.158405 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -87.405 Base-Backbone interact. energy: 1.565 local terms energy: -85.042922 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -275.180268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.180268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.180268 (E_RNA) where: Base-Base interactions energy: -186.767 where: short stacking energy: -72.920 Base-Backbone interact. energy: -0.768 local terms energy: -87.645730 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -18.497 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: 332 Temperature: 1.157143 Total energy: -226.856029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.856029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.856029 (E_RNA) where: Base-Base interactions energy: -155.735 where: short stacking energy: -68.646 Base-Backbone interact. energy: -0.531 local terms energy: -72.112018 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -236.838198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.838198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.838198 (E_RNA) where: Base-Base interactions energy: -170.744 where: short stacking energy: -64.318 Base-Backbone interact. energy: -0.255 local terms energy: -65.839357 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -201.761445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.761445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.761445 (E_RNA) where: Base-Base interactions energy: -132.515 where: short stacking energy: -54.623 Base-Backbone interact. energy: -0.541 local terms energy: -68.705363 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -152.905851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.905851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.905851 (E_RNA) where: Base-Base interactions energy: -89.101 where: short stacking energy: -43.293 Base-Backbone interact. energy: -0.789 local terms energy: -63.016065 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -0.503 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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -429.737347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.737347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.737347 (E_RNA) where: Base-Base interactions energy: -322.970 where: short stacking energy: -121.572 Base-Backbone interact. energy: -0.125 local terms energy: -107.007943 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -316.922769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.922769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.922769 (E_RNA) where: Base-Base interactions energy: -226.288 where: short stacking energy: -94.795 Base-Backbone interact. energy: -0.287 local terms energy: -90.348284 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -303.184842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.184842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.184842 (E_RNA) where: Base-Base interactions energy: -217.217 where: short stacking energy: -81.116 Base-Backbone interact. energy: -1.735 local terms energy: -85.000554 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -282.942797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.942797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.942797 (E_RNA) where: Base-Base interactions energy: -194.513 where: short stacking energy: -86.255 Base-Backbone interact. energy: -0.506 local terms energy: -87.923790 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -20.947 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: 333 Temperature: 1.157143 Total energy: -234.186728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.186728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.186728 (E_RNA) where: Base-Base interactions energy: -159.002 where: short stacking energy: -66.944 Base-Backbone interact. energy: -0.364 local terms energy: -76.073283 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -238.006680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.006680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.006680 (E_RNA) where: Base-Base interactions energy: -164.245 where: short stacking energy: -63.934 Base-Backbone interact. energy: -1.015 local terms energy: -72.746690 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -193.697707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.697707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.697707 (E_RNA) where: Base-Base interactions energy: -129.246 where: short stacking energy: -50.615 Base-Backbone interact. energy: -0.498 local terms energy: -63.953185 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -10.765 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: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -142.754460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.754460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.754460 (E_RNA) where: Base-Base interactions energy: -84.638 where: short stacking energy: -44.094 Base-Backbone interact. energy: -0.919 local terms energy: -57.196886 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: 0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -427.276259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.276259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.276259 (E_RNA) where: Base-Base interactions energy: -320.503 where: short stacking energy: -121.947 Base-Backbone interact. energy: -0.001 local terms energy: -106.771768 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -321.059932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.059932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.059932 (E_RNA) where: Base-Base interactions energy: -230.762 where: short stacking energy: -94.427 Base-Backbone interact. energy: -1.086 local terms energy: -89.367284 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -297.599686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.599686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.599686 (E_RNA) where: Base-Base interactions energy: -211.727 where: short stacking energy: -76.108 Base-Backbone interact. energy: 1.350 local terms energy: -87.260503 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -9.075 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: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -279.451265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.451265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.451265 (E_RNA) where: Base-Base interactions energy: -202.911 where: short stacking energy: -89.158 Base-Backbone interact. energy: -0.922 local terms energy: -75.618060 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -18.991 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: 6 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -241.055616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.055616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.055616 (E_RNA) where: Base-Base interactions energy: -157.255 where: short stacking energy: -71.675 Base-Backbone interact. energy: 0.249 local terms energy: -84.049621 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -233.783090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.783090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.783090 (E_RNA) where: Base-Base interactions energy: -154.707 where: short stacking energy: -59.731 Base-Backbone interact. energy: 1.100 local terms energy: -80.227124 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -208.149586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.149586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.149586 (E_RNA) where: Base-Base interactions energy: -137.325 where: short stacking energy: -61.958 Base-Backbone interact. energy: 1.064 local terms energy: -71.888199 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -130.443476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.443476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.443476 (E_RNA) where: Base-Base interactions energy: -81.405 where: short stacking energy: -24.576 Base-Backbone interact. energy: 1.870 local terms energy: -50.908962 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -428.632567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.632567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.632567 (E_RNA) where: Base-Base interactions energy: -320.190 where: short stacking energy: -122.011 Base-Backbone interact. energy: -0.004 local terms energy: -108.438366 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -321.247811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.247811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.247811 (E_RNA) where: Base-Base interactions energy: -229.288 where: short stacking energy: -94.876 Base-Backbone interact. energy: -0.267 local terms energy: -91.692615 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -306.450145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.450145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.450145 (E_RNA) where: Base-Base interactions energy: -220.621 where: short stacking energy: -90.731 Base-Backbone interact. energy: -0.105 local terms energy: -85.724305 where: bonds (distance) C4'-P energy: -9.645 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -20.109 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: 8 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -291.383794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.383794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.383794 (E_RNA) where: Base-Base interactions energy: -208.415 where: short stacking energy: -77.541 Base-Backbone interact. energy: -1.572 local terms energy: -81.396426 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -17.185 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: 6 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -243.175908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.175908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.175908 (E_RNA) where: Base-Base interactions energy: -167.179 where: short stacking energy: -78.645 Base-Backbone interact. energy: -1.064 local terms energy: -74.933148 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -228.102284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.102284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.102284 (E_RNA) where: Base-Base interactions energy: -152.625 where: short stacking energy: -60.569 Base-Backbone interact. energy: 0.590 local terms energy: -76.067750 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -8.173 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: 3 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -203.372595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.372595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.372595 (E_RNA) where: Base-Base interactions energy: -139.443 where: short stacking energy: -58.961 Base-Backbone interact. energy: 0.642 local terms energy: -64.570867 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -10.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -135.585390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.585390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.585390 (E_RNA) where: Base-Base interactions energy: -76.105 where: short stacking energy: -36.019 Base-Backbone interact. energy: 1.139 local terms energy: -60.619842 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -426.874687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.874687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.874687 (E_RNA) where: Base-Base interactions energy: -314.371 where: short stacking energy: -117.245 Base-Backbone interact. energy: -0.000 local terms energy: -112.516069 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -323.275610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.275610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.275610 (E_RNA) where: Base-Base interactions energy: -225.894 where: short stacking energy: -89.410 Base-Backbone interact. energy: -0.341 local terms energy: -97.650607 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -288.377498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.377498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.377498 (E_RNA) where: Base-Base interactions energy: -200.915 where: short stacking energy: -77.319 Base-Backbone interact. energy: -0.128 local terms energy: -88.041388 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -20.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -296.305869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.305869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.305869 (E_RNA) where: Base-Base interactions energy: -210.123 where: short stacking energy: -93.494 Base-Backbone interact. energy: -1.046 local terms energy: -85.136669 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -233.493868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.493868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.493868 (E_RNA) where: Base-Base interactions energy: -167.597 where: short stacking energy: -67.303 Base-Backbone interact. energy: 0.959 local terms energy: -66.855702 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -250.365804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.365804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.365804 (E_RNA) where: Base-Base interactions energy: -171.008 where: short stacking energy: -65.788 Base-Backbone interact. energy: -0.773 local terms energy: -78.584921 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -13.523 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: 3 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -229.324336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.324336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.324336 (E_RNA) where: Base-Base interactions energy: -147.218 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.311 local terms energy: -81.795207 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -15.181 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: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -147.874640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.874640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.874640 (E_RNA) where: Base-Base interactions energy: -92.032 where: short stacking energy: -51.411 Base-Backbone interact. energy: -0.255 local terms energy: -55.655405 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -422.271223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.271223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.271223 (E_RNA) where: Base-Base interactions energy: -311.267 where: short stacking energy: -118.356 Base-Backbone interact. energy: -0.000 local terms energy: -111.004223 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -30.616 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: 2 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -296.838324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.838324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.838324 (E_RNA) where: Base-Base interactions energy: -215.879 where: short stacking energy: -81.590 Base-Backbone interact. energy: -0.372 local terms energy: -80.587551 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -318.523958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.523958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.523958 (E_RNA) where: Base-Base interactions energy: -231.668 where: short stacking energy: -90.125 Base-Backbone interact. energy: -0.167 local terms energy: -86.689383 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -292.294435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.294435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.294435 (E_RNA) where: Base-Base interactions energy: -204.559 where: short stacking energy: -84.539 Base-Backbone interact. energy: -1.263 local terms energy: -86.472084 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -238.384261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.384261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.384261 (E_RNA) where: Base-Base interactions energy: -171.207 where: short stacking energy: -69.284 Base-Backbone interact. energy: -0.347 local terms energy: -67.219199 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -279.764904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.764904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.764904 (E_RNA) where: Base-Base interactions energy: -201.185 where: short stacking energy: -84.575 Base-Backbone interact. energy: -1.321 local terms energy: -77.259645 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -12.508 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: 3 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -200.500020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.500020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.500020 (E_RNA) where: Base-Base interactions energy: -139.659 where: short stacking energy: -48.002 Base-Backbone interact. energy: -0.152 local terms energy: -60.689397 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -7.605 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -146.743165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.743165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.743165 (E_RNA) where: Base-Base interactions energy: -76.941 where: short stacking energy: -35.078 Base-Backbone interact. energy: -0.131 local terms energy: -70.917164 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -428.284939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.284939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.284939 (E_RNA) where: Base-Base interactions energy: -318.347 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.123 local terms energy: -109.843871 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -308.116648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.116648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.116648 (E_RNA) where: Base-Base interactions energy: -224.273 where: short stacking energy: -84.406 Base-Backbone interact. energy: -0.359 local terms energy: -84.150105 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -306.987705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.987705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.987705 (E_RNA) where: Base-Base interactions energy: -219.185 where: short stacking energy: -82.767 Base-Backbone interact. energy: -0.280 local terms energy: -87.522542 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -278.730300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.730300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.730300 (E_RNA) where: Base-Base interactions energy: -186.062 where: short stacking energy: -69.917 Base-Backbone interact. energy: -0.602 local terms energy: -92.066844 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -264.286740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.286740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.286740 (E_RNA) where: Base-Base interactions energy: -189.541 where: short stacking energy: -76.588 Base-Backbone interact. energy: -0.136 local terms energy: -74.609914 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -228.144572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.144572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.144572 (E_RNA) where: Base-Base interactions energy: -150.156 where: short stacking energy: -61.020 Base-Backbone interact. energy: -0.898 local terms energy: -77.090493 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -6.279 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: 3 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -206.138428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.138428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.138428 (E_RNA) where: Base-Base interactions energy: -138.751 where: short stacking energy: -50.363 Base-Backbone interact. energy: -0.489 local terms energy: -66.898487 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -150.033481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.033481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.033481 (E_RNA) where: Base-Base interactions energy: -81.686 where: short stacking energy: -43.835 Base-Backbone interact. energy: -0.578 local terms energy: -67.970635 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -426.196029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.196029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.196029 (E_RNA) where: Base-Base interactions energy: -315.872 where: short stacking energy: -124.034 Base-Backbone interact. energy: -0.156 local terms energy: -110.455451 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -304.350068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.350068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.350068 (E_RNA) where: Base-Base interactions energy: -210.216 where: short stacking energy: -79.259 Base-Backbone interact. energy: -0.402 local terms energy: -93.731929 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -301.778060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.778060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.778060 (E_RNA) where: Base-Base interactions energy: -214.141 where: short stacking energy: -86.582 Base-Backbone interact. energy: 0.165 local terms energy: -87.801342 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -20.923 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: 6 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -298.084120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.084120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.084120 (E_RNA) where: Base-Base interactions energy: -213.913 where: short stacking energy: -76.987 Base-Backbone interact. energy: 1.492 local terms energy: -85.663516 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -284.382656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.382656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.382656 (E_RNA) where: Base-Base interactions energy: -194.133 where: short stacking energy: -90.118 Base-Backbone interact. energy: -0.591 local terms energy: -89.658681 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -20.331 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: 3 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -223.851959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.851959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.851959 (E_RNA) where: Base-Base interactions energy: -150.294 where: short stacking energy: -61.981 Base-Backbone interact. energy: -0.190 local terms energy: -73.367656 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -13.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -221.814658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.814658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.814658 (E_RNA) where: Base-Base interactions energy: -160.066 where: short stacking energy: -73.459 Base-Backbone interact. energy: -0.592 local terms energy: -61.156670 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -5.636 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: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -148.477486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.477486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.477486 (E_RNA) where: Base-Base interactions energy: -86.420 where: short stacking energy: -49.419 Base-Backbone interact. energy: 0.137 local terms energy: -62.952212 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -426.187679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.187679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.187679 (E_RNA) where: Base-Base interactions energy: -320.762 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.240 local terms energy: -105.185694 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -31.910 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: 2 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -287.929048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.929048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.929048 (E_RNA) where: Base-Base interactions energy: -207.981 where: short stacking energy: -73.939 Base-Backbone interact. energy: -0.480 local terms energy: -79.467965 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -15.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -314.260128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.260128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.260128 (E_RNA) where: Base-Base interactions energy: -223.999 where: short stacking energy: -87.031 Base-Backbone interact. energy: -0.689 local terms energy: -89.577061 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -283.448006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.448006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.448006 (E_RNA) where: Base-Base interactions energy: -197.314 where: short stacking energy: -75.512 Base-Backbone interact. energy: -2.081 local terms energy: -84.053686 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -16.654 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: 8 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -283.702958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.702958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.702958 (E_RNA) where: Base-Base interactions energy: -191.766 where: short stacking energy: -79.616 Base-Backbone interact. energy: -1.986 local terms energy: -89.951931 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -242.493864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.493864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.493864 (E_RNA) where: Base-Base interactions energy: -173.051 where: short stacking energy: -64.272 Base-Backbone interact. energy: -0.724 local terms energy: -68.718401 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -209.461471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.461471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.461471 (E_RNA) where: Base-Base interactions energy: -146.255 where: short stacking energy: -47.648 Base-Backbone interact. energy: -0.956 local terms energy: -62.249949 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -4.576 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: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -146.427838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.427838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.427838 (E_RNA) where: Base-Base interactions energy: -87.162 where: short stacking energy: -40.233 Base-Backbone interact. energy: -0.228 local terms energy: -59.037461 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -420.632450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.632450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.632450 (E_RNA) where: Base-Base interactions energy: -313.745 where: short stacking energy: -118.648 Base-Backbone interact. energy: -0.001 local terms energy: -106.976898 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -315.132079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.132079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.132079 (E_RNA) where: Base-Base interactions energy: -220.686 where: short stacking energy: -82.928 Base-Backbone interact. energy: -0.438 local terms energy: -94.008035 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -19.194 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: 2 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -291.998447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.998447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.998447 (E_RNA) where: Base-Base interactions energy: -206.493 where: short stacking energy: -71.644 Base-Backbone interact. energy: -0.304 local terms energy: -85.202048 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -296.018358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.018358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.018358 (E_RNA) where: Base-Base interactions energy: -203.997 where: short stacking energy: -83.249 Base-Backbone interact. energy: -1.352 local terms energy: -90.669919 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -18.091 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: 6 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -262.723724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.723724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.723724 (E_RNA) where: Base-Base interactions energy: -187.611 where: short stacking energy: -70.708 Base-Backbone interact. energy: -0.024 local terms energy: -75.089006 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -13.492 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: 1 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -213.257052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.257052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.257052 (E_RNA) where: Base-Base interactions energy: -155.791 where: short stacking energy: -62.716 Base-Backbone interact. energy: 1.335 local terms energy: -58.800506 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: 0.317 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: 3 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -255.247785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.247785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.247785 (E_RNA) where: Base-Base interactions energy: -168.918 where: short stacking energy: -68.753 Base-Backbone interact. energy: 3.008 local terms energy: -89.337638 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -135.686737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.686737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.686737 (E_RNA) where: Base-Base interactions energy: -78.192 where: short stacking energy: -35.976 Base-Backbone interact. energy: -0.651 local terms energy: -57.386657 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -421.285296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.285296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.285296 (E_RNA) where: Base-Base interactions energy: -323.635 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.001 local terms energy: -97.649062 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -33.198 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: 4 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -314.212120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.212120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.212120 (E_RNA) where: Base-Base interactions energy: -228.080 where: short stacking energy: -94.422 Base-Backbone interact. energy: -0.174 local terms energy: -85.957610 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -22.109 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: 2 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -302.512079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.512079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.512079 (E_RNA) where: Base-Base interactions energy: -212.285 where: short stacking energy: -79.687 Base-Backbone interact. energy: -1.842 local terms energy: -88.385372 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -277.369020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.369020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.369020 (E_RNA) where: Base-Base interactions energy: -200.575 where: short stacking energy: -81.386 Base-Backbone interact. energy: -1.247 local terms energy: -75.546815 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -17.424 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: 342 Temperature: 1.157143 Total energy: -219.822165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.822165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.822165 (E_RNA) where: Base-Base interactions energy: -155.113 where: short stacking energy: -63.462 Base-Backbone interact. energy: -0.384 local terms energy: -64.324970 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -0.802 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: 6 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -272.193936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.193936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.193936 (E_RNA) where: Base-Base interactions energy: -183.533 where: short stacking energy: -73.931 Base-Backbone interact. energy: -0.201 local terms energy: -88.459553 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -19.634 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: 3 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -249.304501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.304501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.304501 (E_RNA) where: Base-Base interactions energy: -178.559 where: short stacking energy: -71.848 Base-Backbone interact. energy: -0.149 local terms energy: -70.596248 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -9.683 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: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -139.109392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.109392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.109392 (E_RNA) where: Base-Base interactions energy: -82.472 where: short stacking energy: -53.575 Base-Backbone interact. energy: 1.623 local terms energy: -58.260948 where: bonds (distance) C4'-P energy: -5.127 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -418.724119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.724119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.724119 (E_RNA) where: Base-Base interactions energy: -309.980 where: short stacking energy: -117.883 Base-Backbone interact. energy: -0.002 local terms energy: -108.742270 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -307.827636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.827636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.827636 (E_RNA) where: Base-Base interactions energy: -215.528 where: short stacking energy: -85.023 Base-Backbone interact. energy: -0.185 local terms energy: -92.114235 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -311.357162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.357162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.357162 (E_RNA) where: Base-Base interactions energy: -224.891 where: short stacking energy: -93.422 Base-Backbone interact. energy: -0.361 local terms energy: -86.105769 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -21.505 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: 343 Temperature: 1.092857 Total energy: -289.319068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.319068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.319068 (E_RNA) where: Base-Base interactions energy: -197.900 where: short stacking energy: -81.543 Base-Backbone interact. energy: -1.964 local terms energy: -89.455376 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -234.580147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.580147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.580147 (E_RNA) where: Base-Base interactions energy: -168.814 where: short stacking energy: -72.006 Base-Backbone interact. energy: -0.386 local terms energy: -65.380288 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -9.326 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -256.443463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.443463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.443463 (E_RNA) where: Base-Base interactions energy: -178.087 where: short stacking energy: -72.246 Base-Backbone interact. energy: 1.526 local terms energy: -79.882768 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -237.660902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.660902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.660902 (E_RNA) where: Base-Base interactions energy: -172.223 where: short stacking energy: -64.383 Base-Backbone interact. energy: -0.642 local terms energy: -64.795765 where: bonds (distance) C4'-P energy: -10.385 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -9.533 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -15.246 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: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -109.567658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.567658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.567658 (E_RNA) where: Base-Base interactions energy: -48.877 where: short stacking energy: -28.683 Base-Backbone interact. energy: 1.127 local terms energy: -62.839294 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -418.939846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.939846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.939846 (E_RNA) where: Base-Base interactions energy: -315.168 where: short stacking energy: -119.544 Base-Backbone interact. energy: -0.002 local terms energy: -103.769744 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -298.967654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.967654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.967654 (E_RNA) where: Base-Base interactions energy: -211.587 where: short stacking energy: -72.127 Base-Backbone interact. energy: -1.051 local terms energy: -86.329230 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -330.463582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.463582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.463582 (E_RNA) where: Base-Base interactions energy: -234.963 where: short stacking energy: -97.161 Base-Backbone interact. energy: -1.086 local terms energy: -94.413896 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -284.893883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.893883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.893883 (E_RNA) where: Base-Base interactions energy: -201.897 where: short stacking energy: -80.954 Base-Backbone interact. energy: 0.038 local terms energy: -83.035326 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -259.185063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.185063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.185063 (E_RNA) where: Base-Base interactions energy: -182.303 where: short stacking energy: -76.384 Base-Backbone interact. energy: 0.364 local terms energy: -77.245740 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -228.650555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.650555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.650555 (E_RNA) where: Base-Base interactions energy: -161.232 where: short stacking energy: -62.292 Base-Backbone interact. energy: -1.062 local terms energy: -66.356823 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -222.359818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.359818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.359818 (E_RNA) where: Base-Base interactions energy: -151.023 where: short stacking energy: -54.387 Base-Backbone interact. energy: -0.445 local terms energy: -70.891135 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -13.126 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -81.002668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.002668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.002668 (E_RNA) where: Base-Base interactions energy: -34.904 where: short stacking energy: -13.595 Base-Backbone interact. energy: -0.610 local terms energy: -47.293268 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -6.492 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: 7.690 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: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -419.689215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.689215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.689215 (E_RNA) where: Base-Base interactions energy: -313.846 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.010 local terms energy: -106.441391 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -317.039243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.039243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.039243 (E_RNA) where: Base-Base interactions energy: -227.501 where: short stacking energy: -94.191 Base-Backbone interact. energy: -0.521 local terms energy: -89.017997 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -14.922 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: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -307.857794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.857794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.857794 (E_RNA) where: Base-Base interactions energy: -223.892 where: short stacking energy: -90.343 Base-Backbone interact. energy: -0.207 local terms energy: -83.758040 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -12.123 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -293.698233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.698233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.698233 (E_RNA) where: Base-Base interactions energy: -214.539 where: short stacking energy: -85.503 Base-Backbone interact. energy: -0.641 local terms energy: -78.518344 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -12.326 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: 3 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -290.789800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.789800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.789800 (E_RNA) where: Base-Base interactions energy: -216.484 where: short stacking energy: -82.442 Base-Backbone interact. energy: -0.387 local terms energy: -73.919354 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -222.846690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.846690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.846690 (E_RNA) where: Base-Base interactions energy: -151.203 where: short stacking energy: -64.421 Base-Backbone interact. energy: -0.938 local terms energy: -70.705213 where: bonds (distance) C4'-P energy: -8.221 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -204.965467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.965467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.965467 (E_RNA) where: Base-Base interactions energy: -143.038 where: short stacking energy: -50.218 Base-Backbone interact. energy: -0.159 local terms energy: -62.012805 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -93.567773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.567773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.567773 (E_RNA) where: Base-Base interactions energy: -32.026 where: short stacking energy: -14.324 Base-Backbone interact. energy: -0.578 local terms energy: -61.836543 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -416.186823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.186823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.186823 (E_RNA) where: Base-Base interactions energy: -304.645 where: short stacking energy: -113.637 Base-Backbone interact. energy: -0.414 local terms energy: -111.127024 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -320.671654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.671654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.671654 (E_RNA) where: Base-Base interactions energy: -222.588 where: short stacking energy: -86.273 Base-Backbone interact. energy: 0.363 local terms energy: -98.446858 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -22.423 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: 2 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -308.840464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.840464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.840464 (E_RNA) where: Base-Base interactions energy: -216.172 where: short stacking energy: -85.327 Base-Backbone interact. energy: -0.105 local terms energy: -92.563333 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -288.612424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.612424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.612424 (E_RNA) where: Base-Base interactions energy: -218.289 where: short stacking energy: -79.681 Base-Backbone interact. energy: 0.073 local terms energy: -70.396695 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -16.212 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: 6 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -227.624176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.624176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.624176 (E_RNA) where: Base-Base interactions energy: -157.733 where: short stacking energy: -70.983 Base-Backbone interact. energy: -1.140 local terms energy: -68.750357 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -9.150 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: 3 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -290.155904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.155904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.155904 (E_RNA) where: Base-Base interactions energy: -205.907 where: short stacking energy: -78.976 Base-Backbone interact. energy: 0.229 local terms energy: -84.477971 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -13.526 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -233.376973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.376973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.376973 (E_RNA) where: Base-Base interactions energy: -158.275 where: short stacking energy: -63.156 Base-Backbone interact. energy: -2.069 local terms energy: -73.032858 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -10.409 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -98.364332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.364332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.364332 (E_RNA) where: Base-Base interactions energy: -37.962 where: short stacking energy: -26.431 Base-Backbone interact. energy: 0.765 local terms energy: -61.168206 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -0.445 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: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -427.163321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.163321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.163321 (E_RNA) where: Base-Base interactions energy: -325.135 where: short stacking energy: -123.831 Base-Backbone interact. energy: -0.239 local terms energy: -101.919755 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -322.072150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.072150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.072150 (E_RNA) where: Base-Base interactions energy: -223.159 where: short stacking energy: -88.511 Base-Backbone interact. energy: -0.554 local terms energy: -98.359594 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -302.194038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.194038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.194038 (E_RNA) where: Base-Base interactions energy: -214.045 where: short stacking energy: -81.802 Base-Backbone interact. energy: -0.216 local terms energy: -87.933140 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -18.009 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: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -304.605962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.605962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.605962 (E_RNA) where: Base-Base interactions energy: -226.042 where: short stacking energy: -85.144 Base-Backbone interact. energy: 3.887 local terms energy: -82.450257 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -16.711 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: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -223.350797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.350797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.350797 (E_RNA) where: Base-Base interactions energy: -152.999 where: short stacking energy: -70.789 Base-Backbone interact. energy: -1.364 local terms energy: -68.988115 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -266.172112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.172112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.172112 (E_RNA) where: Base-Base interactions energy: -193.685 where: short stacking energy: -69.474 Base-Backbone interact. energy: -0.866 local terms energy: -71.621086 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -220.417366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.417366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.417366 (E_RNA) where: Base-Base interactions energy: -143.183 where: short stacking energy: -53.576 Base-Backbone interact. energy: 0.450 local terms energy: -77.684816 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -96.501358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.501358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.501358 (E_RNA) where: Base-Base interactions energy: -40.590 where: short stacking energy: -39.294 Base-Backbone interact. energy: -0.975 local terms energy: -54.935804 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -8.093 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: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -432.700180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.700180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.700180 (E_RNA) where: Base-Base interactions energy: -322.512 where: short stacking energy: -120.583 Base-Backbone interact. energy: -0.000 local terms energy: -110.187915 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -315.322439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.322439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.322439 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -86.043 Base-Backbone interact. energy: -0.368 local terms energy: -85.815580 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -312.634612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.634612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.634612 (E_RNA) where: Base-Base interactions energy: -224.983 where: short stacking energy: -84.911 Base-Backbone interact. energy: -0.763 local terms energy: -86.888610 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -18.495 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: 2 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -298.090825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.090825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.090825 (E_RNA) where: Base-Base interactions energy: -221.883 where: short stacking energy: -83.895 Base-Backbone interact. energy: 0.812 local terms energy: -77.019520 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -275.113327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.113327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.113327 (E_RNA) where: Base-Base interactions energy: -186.188 where: short stacking energy: -76.156 Base-Backbone interact. energy: -1.496 local terms energy: -87.429094 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -231.495006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.495006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.495006 (E_RNA) where: Base-Base interactions energy: -156.536 where: short stacking energy: -69.560 Base-Backbone interact. energy: -0.110 local terms energy: -74.848702 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -12.733 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: 348 Temperature: 1.285714 Total energy: -201.778001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.778001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.778001 (E_RNA) where: Base-Base interactions energy: -146.050 where: short stacking energy: -55.541 Base-Backbone interact. energy: -0.478 local terms energy: -55.249579 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -10.572 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -115.368677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.368677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.368677 (E_RNA) where: Base-Base interactions energy: -66.824 where: short stacking energy: -37.251 Base-Backbone interact. energy: 3.229 local terms energy: -51.773564 where: bonds (distance) C4'-P energy: -10.477 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: 1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -418.031120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.031120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.031120 (E_RNA) where: Base-Base interactions energy: -314.457 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.042 local terms energy: -103.534806 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -307.499296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.499296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.499296 (E_RNA) where: Base-Base interactions energy: -223.767 where: short stacking energy: -86.593 Base-Backbone interact. energy: -0.474 local terms energy: -83.257910 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -20.673 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: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -316.916907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.916907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.916907 (E_RNA) where: Base-Base interactions energy: -235.745 where: short stacking energy: -94.082 Base-Backbone interact. energy: -0.584 local terms energy: -80.587714 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -15.936 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: 2 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -306.261571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.261571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.261571 (E_RNA) where: Base-Base interactions energy: -227.489 where: short stacking energy: -80.903 Base-Backbone interact. energy: -0.355 local terms energy: -78.417222 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -18.154 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -276.423738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.423738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.423738 (E_RNA) where: Base-Base interactions energy: -188.518 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.627 local terms energy: -87.279500 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -15.062 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: 349 Temperature: 1.221429 Total energy: -218.001135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.001135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.001135 (E_RNA) where: Base-Base interactions energy: -152.868 where: short stacking energy: -59.836 Base-Backbone interact. energy: -0.552 local terms energy: -64.581093 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -222.331777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.331777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.331777 (E_RNA) where: Base-Base interactions energy: -151.032 where: short stacking energy: -62.243 Base-Backbone interact. energy: 0.224 local terms energy: -71.524446 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -9.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -126.931743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.931743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.931743 (E_RNA) where: Base-Base interactions energy: -63.789 where: short stacking energy: -27.451 Base-Backbone interact. energy: -0.707 local terms energy: -62.791989 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -426.712946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.712946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.712946 (E_RNA) where: Base-Base interactions energy: -320.347 where: short stacking energy: -123.859 Base-Backbone interact. energy: -0.001 local terms energy: -106.364917 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -324.378353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.378353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.378353 (E_RNA) where: Base-Base interactions energy: -225.607 where: short stacking energy: -89.884 Base-Backbone interact. energy: -0.875 local terms energy: -97.896743 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -307.121493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.121493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.121493 (E_RNA) where: Base-Base interactions energy: -219.889 where: short stacking energy: -77.531 Base-Backbone interact. energy: 0.310 local terms energy: -87.543019 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -316.674602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.674602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.674602 (E_RNA) where: Base-Base interactions energy: -229.597 where: short stacking energy: -90.515 Base-Backbone interact. energy: -0.728 local terms energy: -86.349968 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -17.460 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -280.843159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.843159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.843159 (E_RNA) where: Base-Base interactions energy: -196.697 where: short stacking energy: -69.039 Base-Backbone interact. energy: -0.705 local terms energy: -83.441173 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -214.848866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.848866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.848866 (E_RNA) where: Base-Base interactions energy: -155.115 where: short stacking energy: -65.142 Base-Backbone interact. energy: -0.228 local terms energy: -59.506275 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -233.812381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.812381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.812381 (E_RNA) where: Base-Base interactions energy: -156.033 where: short stacking energy: -69.441 Base-Backbone interact. energy: -0.894 local terms energy: -76.886212 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -13.431 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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -153.626120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.626120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.626120 (E_RNA) where: Base-Base interactions energy: -98.073 where: short stacking energy: -40.689 Base-Backbone interact. energy: -1.080 local terms energy: -54.594760 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -424.899215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.899215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.899215 (E_RNA) where: Base-Base interactions energy: -315.909 where: short stacking energy: -120.078 Base-Backbone interact. energy: -0.000 local terms energy: -109.893661 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -317.312738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.312738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.312738 (E_RNA) where: Base-Base interactions energy: -231.767 where: short stacking energy: -95.045 Base-Backbone interact. energy: 0.356 local terms energy: -85.902174 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -12.176 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: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -298.198219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.198219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.198219 (E_RNA) where: Base-Base interactions energy: -216.705 where: short stacking energy: -78.713 Base-Backbone interact. energy: -0.660 local terms energy: -80.833255 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -275.242816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.242816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.242816 (E_RNA) where: Base-Base interactions energy: -193.142 where: short stacking energy: -70.988 Base-Backbone interact. energy: -0.645 local terms energy: -81.455932 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -13.212 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: 8 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -296.221448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.221448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.221448 (E_RNA) where: Base-Base interactions energy: -214.505 where: short stacking energy: -84.028 Base-Backbone interact. energy: -0.894 local terms energy: -80.822320 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -251.950031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.950031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.950031 (E_RNA) where: Base-Base interactions energy: -171.185 where: short stacking energy: -78.242 Base-Backbone interact. energy: -0.229 local terms energy: -80.536241 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -14.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -216.696489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.696489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.696489 (E_RNA) where: Base-Base interactions energy: -144.224 where: short stacking energy: -52.801 Base-Backbone interact. energy: -0.021 local terms energy: -72.451428 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -180.202977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.202977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.202977 (E_RNA) where: Base-Base interactions energy: -118.976 where: short stacking energy: -52.889 Base-Backbone interact. energy: 3.114 local terms energy: -67.035857 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -418.170957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.170957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.170957 (E_RNA) where: Base-Base interactions energy: -312.063 where: short stacking energy: -116.743 Base-Backbone interact. energy: -0.000 local terms energy: -108.055528 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -308.051729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.051729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.051729 (E_RNA) where: Base-Base interactions energy: -218.495 where: short stacking energy: -88.562 Base-Backbone interact. energy: -0.131 local terms energy: -89.425438 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -20.338 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: 2 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -307.053246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.053246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.053246 (E_RNA) where: Base-Base interactions energy: -232.364 where: short stacking energy: -85.229 Base-Backbone interact. energy: -0.093 local terms energy: -74.597213 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -272.307640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.307640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.307640 (E_RNA) where: Base-Base interactions energy: -192.960 where: short stacking energy: -76.213 Base-Backbone interact. energy: 2.676 local terms energy: -82.024340 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -306.772354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.772354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.772354 (E_RNA) where: Base-Base interactions energy: -219.469 where: short stacking energy: -81.408 Base-Backbone interact. energy: -0.647 local terms energy: -86.656402 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -15.894 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: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -240.569291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.569291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.569291 (E_RNA) where: Base-Base interactions energy: -170.749 where: short stacking energy: -68.323 Base-Backbone interact. energy: -0.537 local terms energy: -69.283850 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -225.076331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.076331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.076331 (E_RNA) where: Base-Base interactions energy: -157.053 where: short stacking energy: -62.105 Base-Backbone interact. energy: -0.645 local terms energy: -67.378073 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -9.558 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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -186.257957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.257957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.257957 (E_RNA) where: Base-Base interactions energy: -121.304 where: short stacking energy: -43.804 Base-Backbone interact. energy: -0.106 local terms energy: -65.103030 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -429.353785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.353785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.353785 (E_RNA) where: Base-Base interactions energy: -315.268 where: short stacking energy: -120.110 Base-Backbone interact. energy: -0.075 local terms energy: -114.414374 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -314.736060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.736060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.736060 (E_RNA) where: Base-Base interactions energy: -224.283 where: short stacking energy: -85.903 Base-Backbone interact. energy: -0.189 local terms energy: -90.263879 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -19.211 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: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -305.819943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.819943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.819943 (E_RNA) where: Base-Base interactions energy: -216.601 where: short stacking energy: -84.512 Base-Backbone interact. energy: -0.189 local terms energy: -89.029426 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -313.302056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.302056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.302056 (E_RNA) where: Base-Base interactions energy: -220.804 where: short stacking energy: -84.985 Base-Backbone interact. energy: 3.565 local terms energy: -96.062711 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -276.472228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.472228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.472228 (E_RNA) where: Base-Base interactions energy: -194.605 where: short stacking energy: -75.487 Base-Backbone interact. energy: -0.404 local terms energy: -81.463352 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -241.073888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.073888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.073888 (E_RNA) where: Base-Base interactions energy: -165.306 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.384 local terms energy: -75.384278 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -254.155158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.155158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.155158 (E_RNA) where: Base-Base interactions energy: -170.238 where: short stacking energy: -73.326 Base-Backbone interact. energy: -0.481 local terms energy: -83.435693 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -217.202470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.202470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.202470 (E_RNA) where: Base-Base interactions energy: -155.372 where: short stacking energy: -60.837 Base-Backbone interact. energy: -0.448 local terms energy: -64.816687 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -431.578523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.578523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.578523 (E_RNA) where: Base-Base interactions energy: -319.044 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.000 local terms energy: -112.533971 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -300.177582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.177582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.177582 (E_RNA) where: Base-Base interactions energy: -219.937 where: short stacking energy: -79.654 Base-Backbone interact. energy: -0.379 local terms energy: -79.861546 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -317.068957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.068957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.068957 (E_RNA) where: Base-Base interactions energy: -234.106 where: short stacking energy: -89.408 Base-Backbone interact. energy: -1.301 local terms energy: -81.661814 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -318.475964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.475964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.475964 (E_RNA) where: Base-Base interactions energy: -230.755 where: short stacking energy: -93.470 Base-Backbone interact. energy: -0.393 local terms energy: -87.327818 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -277.934251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.934251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.934251 (E_RNA) where: Base-Base interactions energy: -193.501 where: short stacking energy: -85.876 Base-Backbone interact. energy: -0.373 local terms energy: -84.061073 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -17.863 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: 1 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -218.785731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.785731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.785731 (E_RNA) where: Base-Base interactions energy: -154.782 where: short stacking energy: -62.974 Base-Backbone interact. energy: 0.051 local terms energy: -64.947258 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -15.560 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: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -215.795149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.795149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.795149 (E_RNA) where: Base-Base interactions energy: -153.003 where: short stacking energy: -64.014 Base-Backbone interact. energy: -0.913 local terms energy: -61.880096 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -2.643 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: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -197.796914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.796914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.796914 (E_RNA) where: Base-Base interactions energy: -135.170 where: short stacking energy: -53.672 Base-Backbone interact. energy: -0.166 local terms energy: -62.830041 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -426.020934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.020934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.020934 (E_RNA) where: Base-Base interactions energy: -318.520 where: short stacking energy: -120.465 Base-Backbone interact. energy: -0.002 local terms energy: -107.499018 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -325.972597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.972597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.972597 (E_RNA) where: Base-Base interactions energy: -230.118 where: short stacking energy: -87.397 Base-Backbone interact. energy: -0.184 local terms energy: -95.670749 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -319.718143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.718143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.718143 (E_RNA) where: Base-Base interactions energy: -227.466 where: short stacking energy: -88.224 Base-Backbone interact. energy: -0.373 local terms energy: -91.879497 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -296.530293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.530293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.530293 (E_RNA) where: Base-Base interactions energy: -210.578 where: short stacking energy: -76.914 Base-Backbone interact. energy: -0.807 local terms energy: -85.144676 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -291.905749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.905749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.905749 (E_RNA) where: Base-Base interactions energy: -209.230 where: short stacking energy: -81.994 Base-Backbone interact. energy: 0.095 local terms energy: -82.769945 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -228.548943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.548943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.548943 (E_RNA) where: Base-Base interactions energy: -154.793 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.460 local terms energy: -73.295622 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -17.340 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: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -223.247939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.247939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.247939 (E_RNA) where: Base-Base interactions energy: -150.553 where: short stacking energy: -63.042 Base-Backbone interact. energy: -0.277 local terms energy: -72.417877 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -199.115627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.115627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.115627 (E_RNA) where: Base-Base interactions energy: -130.136 where: short stacking energy: -47.413 Base-Backbone interact. energy: -0.611 local terms energy: -68.766631 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -425.528778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.528778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.528778 (E_RNA) where: Base-Base interactions energy: -322.313 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.000 local terms energy: -103.215370 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -328.698030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.698030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.698030 (E_RNA) where: Base-Base interactions energy: -235.747 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.292 local terms energy: -92.658891 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -18.591 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -307.840562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.840562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.840562 (E_RNA) where: Base-Base interactions energy: -211.856 where: short stacking energy: -84.652 Base-Backbone interact. energy: -0.594 local terms energy: -95.390812 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -300.830692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.830692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.830692 (E_RNA) where: Base-Base interactions energy: -222.332 where: short stacking energy: -79.094 Base-Backbone interact. energy: -0.254 local terms energy: -78.245008 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -9.507 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -244.239108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.239108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.239108 (E_RNA) where: Base-Base interactions energy: -169.809 where: short stacking energy: -66.179 Base-Backbone interact. energy: -1.161 local terms energy: -73.269774 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -271.359351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.359351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.359351 (E_RNA) where: Base-Base interactions energy: -194.656 where: short stacking energy: -79.554 Base-Backbone interact. energy: -0.102 local terms energy: -76.793075 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -239.569457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.569457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.569457 (E_RNA) where: Base-Base interactions energy: -160.018 where: short stacking energy: -66.963 Base-Backbone interact. energy: -0.074 local terms energy: -79.477401 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -203.919681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.919681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.919681 (E_RNA) where: Base-Base interactions energy: -134.621 where: short stacking energy: -57.214 Base-Backbone interact. energy: -0.512 local terms energy: -69.797473 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -425.090358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.090358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.090358 (E_RNA) where: Base-Base interactions energy: -313.077 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.238 local terms energy: -111.774936 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -29.936 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -316.173384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.173384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.173384 (E_RNA) where: Base-Base interactions energy: -234.471 where: short stacking energy: -91.610 Base-Backbone interact. energy: -0.352 local terms energy: -81.351193 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -290.489085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.489085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.489085 (E_RNA) where: Base-Base interactions energy: -198.715 where: short stacking energy: -80.136 Base-Backbone interact. energy: 0.370 local terms energy: -92.143484 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -306.609968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.609968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.609968 (E_RNA) where: Base-Base interactions energy: -229.146 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.120 local terms energy: -77.344011 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -22.872 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: 357 Temperature: 1.157143 Total energy: -240.703350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.703350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.703350 (E_RNA) where: Base-Base interactions energy: -161.781 where: short stacking energy: -65.311 Base-Backbone interact. energy: -0.390 local terms energy: -78.531874 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -271.491926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.491926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.491926 (E_RNA) where: Base-Base interactions energy: -198.033 where: short stacking energy: -81.671 Base-Backbone interact. energy: -0.026 local terms energy: -74.807626 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -223.096881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.096881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.096881 (E_RNA) where: Base-Base interactions energy: -145.256 where: short stacking energy: -60.764 Base-Backbone interact. energy: -0.224 local terms energy: -78.337008 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -204.462314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.462314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.462314 (E_RNA) where: Base-Base interactions energy: -139.117 where: short stacking energy: -67.351 Base-Backbone interact. energy: 2.942 local terms energy: -68.287915 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -428.690748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.690748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.690748 (E_RNA) where: Base-Base interactions energy: -322.612 where: short stacking energy: -122.556 Base-Backbone interact. energy: -0.001 local terms energy: -106.078031 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -30.038 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: 358 Temperature: 0.964286 Total energy: -321.069786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.069786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.069786 (E_RNA) where: Base-Base interactions energy: -223.220 where: short stacking energy: -90.345 Base-Backbone interact. energy: -0.368 local terms energy: -97.481458 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -304.504661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.504661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.504661 (E_RNA) where: Base-Base interactions energy: -217.956 where: short stacking energy: -80.276 Base-Backbone interact. energy: -0.863 local terms energy: -86.495696 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -291.691367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.691367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.691367 (E_RNA) where: Base-Base interactions energy: -210.741 where: short stacking energy: -78.565 Base-Backbone interact. energy: -0.576 local terms energy: -80.375007 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -284.276268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.276268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.276268 (E_RNA) where: Base-Base interactions energy: -202.964 where: short stacking energy: -87.515 Base-Backbone interact. energy: -0.384 local terms energy: -80.928762 where: bonds (distance) C4'-P energy: -9.215 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -221.652163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.652163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.652163 (E_RNA) where: Base-Base interactions energy: -153.661 where: short stacking energy: -68.489 Base-Backbone interact. energy: -0.292 local terms energy: -68.537644 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -224.309646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.309646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.309646 (E_RNA) where: Base-Base interactions energy: -156.463 where: short stacking energy: -59.690 Base-Backbone interact. energy: -0.302 local terms energy: -67.543954 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -13.496 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: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -222.492258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.492258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.492258 (E_RNA) where: Base-Base interactions energy: -158.319 where: short stacking energy: -65.583 Base-Backbone interact. energy: -1.003 local terms energy: -64.284491 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -424.482827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.482827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.482827 (E_RNA) where: Base-Base interactions energy: -318.657 where: short stacking energy: -122.105 Base-Backbone interact. energy: -0.279 local terms energy: -105.546429 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -318.377312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.377312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.377312 (E_RNA) where: Base-Base interactions energy: -226.608 where: short stacking energy: -91.597 Base-Backbone interact. energy: 0.462 local terms energy: -92.231140 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -302.288077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.288077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.288077 (E_RNA) where: Base-Base interactions energy: -218.672 where: short stacking energy: -78.750 Base-Backbone interact. energy: -0.638 local terms energy: -82.978581 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -294.190228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.190228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.190228 (E_RNA) where: Base-Base interactions energy: -205.383 where: short stacking energy: -77.167 Base-Backbone interact. energy: 0.458 local terms energy: -89.264694 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -19.691 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: 4 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -282.028951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.028951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.028951 (E_RNA) where: Base-Base interactions energy: -188.351 where: short stacking energy: -73.907 Base-Backbone interact. energy: -0.720 local terms energy: -92.958195 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -215.043182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.043182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.043182 (E_RNA) where: Base-Base interactions energy: -143.484 where: short stacking energy: -59.748 Base-Backbone interact. energy: -0.237 local terms energy: -71.322528 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -9.065 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -7.943 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: 6 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -228.306485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.306485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.306485 (E_RNA) where: Base-Base interactions energy: -158.453 where: short stacking energy: -64.582 Base-Backbone interact. energy: -0.741 local terms energy: -69.112474 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -208.088632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.088632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.088632 (E_RNA) where: Base-Base interactions energy: -138.708 where: short stacking energy: -60.833 Base-Backbone interact. energy: -0.246 local terms energy: -71.578276 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -422.235897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.235897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.235897 (E_RNA) where: Base-Base interactions energy: -318.998 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.000 local terms energy: -103.238093 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -16.560 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -323.978190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.978190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.978190 (E_RNA) where: Base-Base interactions energy: -225.508 where: short stacking energy: -85.862 Base-Backbone interact. energy: -0.859 local terms energy: -97.610805 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -295.673068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.673068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.673068 (E_RNA) where: Base-Base interactions energy: -211.171 where: short stacking energy: -81.273 Base-Backbone interact. energy: -0.046 local terms energy: -84.456201 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -302.145086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.145086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.145086 (E_RNA) where: Base-Base interactions energy: -209.750 where: short stacking energy: -88.557 Base-Backbone interact. energy: 0.875 local terms energy: -93.269634 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -230.424753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.424753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.424753 (E_RNA) where: Base-Base interactions energy: -162.243 where: short stacking energy: -69.223 Base-Backbone interact. energy: -0.173 local terms energy: -68.009377 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -269.578103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.578103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.578103 (E_RNA) where: Base-Base interactions energy: -194.028 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.084 local terms energy: -76.146007 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -224.282761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.282761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.282761 (E_RNA) where: Base-Base interactions energy: -145.746 where: short stacking energy: -62.520 Base-Backbone interact. energy: -0.390 local terms energy: -78.146646 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -221.679939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.679939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.679939 (E_RNA) where: Base-Base interactions energy: -157.606 where: short stacking energy: -70.139 Base-Backbone interact. energy: -0.488 local terms energy: -63.585359 where: bonds (distance) C4'-P energy: -8.504 bonds (distance) P-C4' energy: -9.533 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -419.020891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.020891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.020891 (E_RNA) where: Base-Base interactions energy: -311.122 where: short stacking energy: -115.383 Base-Backbone interact. energy: -0.000 local terms energy: -107.899044 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -30.818 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: 2 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -309.937592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.937592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.937592 (E_RNA) where: Base-Base interactions energy: -215.930 where: short stacking energy: -70.953 Base-Backbone interact. energy: -0.385 local terms energy: -93.759413 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -317.027132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.027132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.027132 (E_RNA) where: Base-Base interactions energy: -226.361 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.530 local terms energy: -90.136380 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -21.212 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: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -300.167614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.167614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.167614 (E_RNA) where: Base-Base interactions energy: -210.663 where: short stacking energy: -95.688 Base-Backbone interact. energy: -0.303 local terms energy: -89.201829 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -24.621 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: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -218.531158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.531158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.531158 (E_RNA) where: Base-Base interactions energy: -150.137 where: short stacking energy: -58.866 Base-Backbone interact. energy: -0.087 local terms energy: -68.537538 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -13.761 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: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -255.960298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.960298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.960298 (E_RNA) where: Base-Base interactions energy: -182.296 where: short stacking energy: -66.705 Base-Backbone interact. energy: -0.414 local terms energy: -74.381131 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -201.823709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.823709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.823709 (E_RNA) where: Base-Base interactions energy: -133.557 where: short stacking energy: -55.283 Base-Backbone interact. energy: -0.810 local terms energy: -67.457075 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -7.742 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: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -211.205665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.205665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.205665 (E_RNA) where: Base-Base interactions energy: -147.830 where: short stacking energy: -61.712 Base-Backbone interact. energy: 0.811 local terms energy: -66.492313 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -11.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -430.377355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.377355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.377355 (E_RNA) where: Base-Base interactions energy: -317.362 where: short stacking energy: -118.214 Base-Backbone interact. energy: -0.082 local terms energy: -112.933292 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -314.575891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.575891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.575891 (E_RNA) where: Base-Base interactions energy: -226.887 where: short stacking energy: -83.620 Base-Backbone interact. energy: -0.482 local terms energy: -87.207586 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -301.076393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.076393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.076393 (E_RNA) where: Base-Base interactions energy: -206.030 where: short stacking energy: -80.014 Base-Backbone interact. energy: -1.542 local terms energy: -93.505044 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -12.867 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: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -297.516802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.516802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.516802 (E_RNA) where: Base-Base interactions energy: -209.647 where: short stacking energy: -86.448 Base-Backbone interact. energy: -0.186 local terms energy: -87.684537 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -16.946 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: 4 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -283.007727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.007727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.007727 (E_RNA) where: Base-Base interactions energy: -192.576 where: short stacking energy: -87.887 Base-Backbone interact. energy: -0.001 local terms energy: -90.431144 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -231.894249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.894249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.894249 (E_RNA) where: Base-Base interactions energy: -155.810 where: short stacking energy: -59.274 Base-Backbone interact. energy: -0.767 local terms energy: -78.312758 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -220.774130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.774130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.774130 (E_RNA) where: Base-Base interactions energy: -153.480 where: short stacking energy: -65.811 Base-Backbone interact. energy: -0.434 local terms energy: -67.243365 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -219.291014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.291014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.291014 (E_RNA) where: Base-Base interactions energy: -153.100 where: short stacking energy: -65.416 Base-Backbone interact. energy: -0.355 local terms energy: -65.836465 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -427.436575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.436575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.436575 (E_RNA) where: Base-Base interactions energy: -314.715 where: short stacking energy: -124.131 Base-Backbone interact. energy: -0.003 local terms energy: -112.718643 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -32.733 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: 2 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -320.905203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.905203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.905203 (E_RNA) where: Base-Base interactions energy: -232.824 where: short stacking energy: -82.827 Base-Backbone interact. energy: -0.540 local terms energy: -87.540934 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -295.048949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.048949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.048949 (E_RNA) where: Base-Base interactions energy: -211.243 where: short stacking energy: -84.510 Base-Backbone interact. energy: -0.608 local terms energy: -83.197933 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -17.687 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: 363 Temperature: 1.092857 Total energy: -298.696916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.696916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.696916 (E_RNA) where: Base-Base interactions energy: -217.185 where: short stacking energy: -84.044 Base-Backbone interact. energy: -0.181 local terms energy: -81.331403 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -272.020831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.020831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.020831 (E_RNA) where: Base-Base interactions energy: -194.837 where: short stacking energy: -78.728 Base-Backbone interact. energy: -0.187 local terms energy: -77.672781 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -251.601524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.601524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.601524 (E_RNA) where: Base-Base interactions energy: -179.130 where: short stacking energy: -67.571 Base-Backbone interact. energy: -0.135 local terms energy: -72.987815 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -220.210170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.210170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.210170 (E_RNA) where: Base-Base interactions energy: -151.538 where: short stacking energy: -57.243 Base-Backbone interact. energy: -0.599 local terms energy: -68.072996 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -9.933 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -7.835 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: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -207.398225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.398225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.398225 (E_RNA) where: Base-Base interactions energy: -143.663 where: short stacking energy: -67.543 Base-Backbone interact. energy: -1.500 local terms energy: -62.704979 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -426.193160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.193160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.193160 (E_RNA) where: Base-Base interactions energy: -319.355 where: short stacking energy: -118.997 Base-Backbone interact. energy: -0.122 local terms energy: -106.715766 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -313.056674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.056674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.056674 (E_RNA) where: Base-Base interactions energy: -224.254 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.953 local terms energy: -87.850157 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -317.777864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.777864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.777864 (E_RNA) where: Base-Base interactions energy: -222.537 where: short stacking energy: -83.511 Base-Backbone interact. energy: -0.366 local terms energy: -94.875690 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -299.630763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.630763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.630763 (E_RNA) where: Base-Base interactions energy: -212.781 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.581 local terms energy: -86.268448 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -260.239501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.239501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.239501 (E_RNA) where: Base-Base interactions energy: -174.496 where: short stacking energy: -76.369 Base-Backbone interact. energy: -0.647 local terms energy: -85.973713 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -260.271647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.271647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.271647 (E_RNA) where: Base-Base interactions energy: -187.591 where: short stacking energy: -71.496 Base-Backbone interact. energy: -0.627 local terms energy: -72.845252 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -219.863199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.863199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.863199 (E_RNA) where: Base-Base interactions energy: -156.949 where: short stacking energy: -70.569 Base-Backbone interact. energy: 0.753 local terms energy: -64.182421 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -217.270230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.270230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.270230 (E_RNA) where: Base-Base interactions energy: -160.180 where: short stacking energy: -64.604 Base-Backbone interact. energy: 0.076 local terms energy: -57.166910 where: bonds (distance) C4'-P energy: -8.874 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -6.925 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: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -417.855768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.855768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.855768 (E_RNA) where: Base-Base interactions energy: -308.573 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.004 local terms energy: -109.279063 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -321.873008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.873008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.873008 (E_RNA) where: Base-Base interactions energy: -231.455 where: short stacking energy: -83.192 Base-Backbone interact. energy: -0.160 local terms energy: -90.257732 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -300.043105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.043105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.043105 (E_RNA) where: Base-Base interactions energy: -213.190 where: short stacking energy: -81.555 Base-Backbone interact. energy: -0.321 local terms energy: -86.532470 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -15.727 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: 6 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -251.729006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.729006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.729006 (E_RNA) where: Base-Base interactions energy: -171.141 where: short stacking energy: -78.520 Base-Backbone interact. energy: -0.201 local terms energy: -80.839056 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -285.314316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.314316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.314316 (E_RNA) where: Base-Base interactions energy: -211.051 where: short stacking energy: -73.148 Base-Backbone interact. energy: -0.239 local terms energy: -74.024088 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -15.418 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -259.970084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.970084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.970084 (E_RNA) where: Base-Base interactions energy: -183.981 where: short stacking energy: -65.116 Base-Backbone interact. energy: -0.394 local terms energy: -75.595534 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -213.038304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.038304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.038304 (E_RNA) where: Base-Base interactions energy: -147.777 where: short stacking energy: -64.239 Base-Backbone interact. energy: -0.561 local terms energy: -66.496494 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -215.037902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.037902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.037902 (E_RNA) where: Base-Base interactions energy: -155.665 where: short stacking energy: -58.521 Base-Backbone interact. energy: 2.886 local terms energy: -62.258037 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -9.377 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -434.980903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.980903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.980903 (E_RNA) where: Base-Base interactions energy: -317.626 where: short stacking energy: -122.287 Base-Backbone interact. energy: -0.122 local terms energy: -117.233120 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -32.872 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: 2 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -325.816838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.816838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.816838 (E_RNA) where: Base-Base interactions energy: -234.576 where: short stacking energy: -90.847 Base-Backbone interact. energy: -0.201 local terms energy: -91.040522 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -21.179 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -298.222347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.222347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.222347 (E_RNA) where: Base-Base interactions energy: -216.078 where: short stacking energy: -85.756 Base-Backbone interact. energy: 2.357 local terms energy: -84.501593 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -276.238018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.238018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.238018 (E_RNA) where: Base-Base interactions energy: -187.028 where: short stacking energy: -83.509 Base-Backbone interact. energy: -0.732 local terms energy: -88.477428 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -281.769963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.769963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.769963 (E_RNA) where: Base-Base interactions energy: -193.346 where: short stacking energy: -75.805 Base-Backbone interact. energy: 0.448 local terms energy: -88.871639 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -14.330 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: 8 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -297.207780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.207780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.207780 (E_RNA) where: Base-Base interactions energy: -212.023 where: short stacking energy: -76.334 Base-Backbone interact. energy: -0.398 local terms energy: -84.786781 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -17.000 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: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -213.980120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.980120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.980120 (E_RNA) where: Base-Base interactions energy: -141.589 where: short stacking energy: -55.938 Base-Backbone interact. energy: -0.010 local terms energy: -72.507647 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -212.081705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.081705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.081705 (E_RNA) where: Base-Base interactions energy: -148.419 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.703 local terms energy: -64.748911 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -9.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -430.616528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.616528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.616528 (E_RNA) where: Base-Base interactions energy: -315.503 where: short stacking energy: -122.293 Base-Backbone interact. energy: -0.001 local terms energy: -115.113137 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -319.541944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.541944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.541944 (E_RNA) where: Base-Base interactions energy: -227.113 where: short stacking energy: -89.431 Base-Backbone interact. energy: -0.548 local terms energy: -91.880884 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -309.944172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.944172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.944172 (E_RNA) where: Base-Base interactions energy: -211.754 where: short stacking energy: -83.784 Base-Backbone interact. energy: -0.984 local terms energy: -97.206106 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -22.488 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: 6 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -289.926630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.926630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.926630 (E_RNA) where: Base-Base interactions energy: -196.196 where: short stacking energy: -93.436 Base-Backbone interact. energy: -0.775 local terms energy: -92.955015 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -22.257 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: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -269.184216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.184216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.184216 (E_RNA) where: Base-Base interactions energy: -190.142 where: short stacking energy: -75.790 Base-Backbone interact. energy: -1.155 local terms energy: -77.887756 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -293.071340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.071340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.071340 (E_RNA) where: Base-Base interactions energy: -213.044 where: short stacking energy: -79.142 Base-Backbone interact. energy: -1.518 local terms energy: -78.509892 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -14.633 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -207.163717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.163717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.163717 (E_RNA) where: Base-Base interactions energy: -141.166 where: short stacking energy: -50.035 Base-Backbone interact. energy: -0.633 local terms energy: -65.364281 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -7.981 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: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -210.924853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.924853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.924853 (E_RNA) where: Base-Base interactions energy: -148.625 where: short stacking energy: -58.069 Base-Backbone interact. energy: -0.198 local terms energy: -62.189933 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -426.123682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.123682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.123682 (E_RNA) where: Base-Base interactions energy: -314.399 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.000 local terms energy: -111.724334 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -324.039028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.039028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.039028 (E_RNA) where: Base-Base interactions energy: -230.541 where: short stacking energy: -92.856 Base-Backbone interact. energy: -0.321 local terms energy: -93.177435 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -310.807540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.807540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.807540 (E_RNA) where: Base-Base interactions energy: -216.092 where: short stacking energy: -82.683 Base-Backbone interact. energy: -0.345 local terms energy: -94.370202 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -268.615197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.615197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.615197 (E_RNA) where: Base-Base interactions energy: -181.847 where: short stacking energy: -80.671 Base-Backbone interact. energy: -0.077 local terms energy: -87.455855 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -295.610028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.610028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.610028 (E_RNA) where: Base-Base interactions energy: -212.117 where: short stacking energy: -78.101 Base-Backbone interact. energy: -1.480 local terms energy: -82.012321 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -15.098 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: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -270.036307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.036307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.036307 (E_RNA) where: Base-Base interactions energy: -189.124 where: short stacking energy: -70.604 Base-Backbone interact. energy: 1.043 local terms energy: -82.379225 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -230.403285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.403285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.403285 (E_RNA) where: Base-Base interactions energy: -164.320 where: short stacking energy: -68.636 Base-Backbone interact. energy: -0.548 local terms energy: -65.534493 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -205.862685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.862685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.862685 (E_RNA) where: Base-Base interactions energy: -147.094 where: short stacking energy: -63.510 Base-Backbone interact. energy: -0.663 local terms energy: -58.106343 where: bonds (distance) C4'-P energy: -8.512 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -12.628 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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -429.331058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.331058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.331058 (E_RNA) where: Base-Base interactions energy: -325.220 where: short stacking energy: -124.568 Base-Backbone interact. energy: -0.000 local terms energy: -104.110373 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -32.914 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: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -301.264359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.264359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.264359 (E_RNA) where: Base-Base interactions energy: -215.573 where: short stacking energy: -81.902 Base-Backbone interact. energy: -0.545 local terms energy: -85.278070 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -305.443013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.443013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.443013 (E_RNA) where: Base-Base interactions energy: -209.050 where: short stacking energy: -89.728 Base-Backbone interact. energy: 0.043 local terms energy: -96.435474 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -308.702877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.702877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.702877 (E_RNA) where: Base-Base interactions energy: -222.772 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.454 local terms energy: -85.476772 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -260.964320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.964320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.964320 (E_RNA) where: Base-Base interactions energy: -177.655 where: short stacking energy: -85.755 Base-Backbone interact. energy: -0.617 local terms energy: -86.151066 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -265.972421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.972421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.972421 (E_RNA) where: Base-Base interactions energy: -191.180 where: short stacking energy: -83.829 Base-Backbone interact. energy: 0.523 local terms energy: -75.314945 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -15.070 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -234.680421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.680421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.680421 (E_RNA) where: Base-Base interactions energy: -162.325 where: short stacking energy: -66.208 Base-Backbone interact. energy: -0.807 local terms energy: -71.549081 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -221.816142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.816142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.816142 (E_RNA) where: Base-Base interactions energy: -153.592 where: short stacking energy: -60.969 Base-Backbone interact. energy: -0.454 local terms energy: -67.770751 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -425.056857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.056857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.056857 (E_RNA) where: Base-Base interactions energy: -317.842 where: short stacking energy: -120.708 Base-Backbone interact. energy: -0.001 local terms energy: -107.214398 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -31.130 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -295.770107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.770107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.770107 (E_RNA) where: Base-Base interactions energy: -206.677 where: short stacking energy: -79.074 Base-Backbone interact. energy: -0.210 local terms energy: -88.882453 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -317.984813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.984813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.984813 (E_RNA) where: Base-Base interactions energy: -229.133 where: short stacking energy: -83.429 Base-Backbone interact. energy: 0.654 local terms energy: -89.505574 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -16.141 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: 3 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -294.564502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.564502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.564502 (E_RNA) where: Base-Base interactions energy: -206.132 where: short stacking energy: -85.720 Base-Backbone interact. energy: 0.729 local terms energy: -89.161977 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -273.540180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.540180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.540180 (E_RNA) where: Base-Base interactions energy: -191.633 where: short stacking energy: -76.880 Base-Backbone interact. energy: -0.183 local terms energy: -81.723408 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -247.494735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.494735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.494735 (E_RNA) where: Base-Base interactions energy: -176.736 where: short stacking energy: -76.007 Base-Backbone interact. energy: -0.683 local terms energy: -70.805094 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -227.428377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.428377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.428377 (E_RNA) where: Base-Base interactions energy: -153.322 where: short stacking energy: -79.658 Base-Backbone interact. energy: -0.848 local terms energy: -73.258955 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -15.485 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -214.022225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.022225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.022225 (E_RNA) where: Base-Base interactions energy: -131.775 where: short stacking energy: -54.389 Base-Backbone interact. energy: -0.120 local terms energy: -82.482625 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -9.773 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: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -429.686757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.686757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.686757 (E_RNA) where: Base-Base interactions energy: -316.772 where: short stacking energy: -120.401 Base-Backbone interact. energy: -0.289 local terms energy: -112.626153 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -15.642 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -318.726109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.726109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.726109 (E_RNA) where: Base-Base interactions energy: -220.536 where: short stacking energy: -80.396 Base-Backbone interact. energy: -1.101 local terms energy: -97.089346 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -21.429 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -296.102192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.102192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.102192 (E_RNA) where: Base-Base interactions energy: -209.004 where: short stacking energy: -78.025 Base-Backbone interact. energy: -0.220 local terms energy: -86.878240 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -294.634183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.634183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.634183 (E_RNA) where: Base-Base interactions energy: -209.721 where: short stacking energy: -88.108 Base-Backbone interact. energy: -0.078 local terms energy: -84.836015 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -20.675 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: 4 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -282.258476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.258476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.258476 (E_RNA) where: Base-Base interactions energy: -201.357 where: short stacking energy: -77.970 Base-Backbone interact. energy: -0.082 local terms energy: -80.819445 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -247.269837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.269837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.269837 (E_RNA) where: Base-Base interactions energy: -180.265 where: short stacking energy: -76.155 Base-Backbone interact. energy: 1.307 local terms energy: -68.312209 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -12.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -227.534010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.534010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.534010 (E_RNA) where: Base-Base interactions energy: -156.353 where: short stacking energy: -72.046 Base-Backbone interact. energy: -0.642 local terms energy: -70.538972 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -12.407 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: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -187.579613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.579613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.579613 (E_RNA) where: Base-Base interactions energy: -118.133 where: short stacking energy: -54.692 Base-Backbone interact. energy: -0.150 local terms energy: -69.296351 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -429.307808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.307808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.307808 (E_RNA) where: Base-Base interactions energy: -314.063 where: short stacking energy: -119.841 Base-Backbone interact. energy: -0.000 local terms energy: -115.244651 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -33.006 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: 8 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -318.173307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.173307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.173307 (E_RNA) where: Base-Base interactions energy: -228.563 where: short stacking energy: -85.012 Base-Backbone interact. energy: -0.539 local terms energy: -89.071900 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -9.289 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: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -320.235862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.235862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.235862 (E_RNA) where: Base-Base interactions energy: -223.214 where: short stacking energy: -91.671 Base-Backbone interact. energy: -0.399 local terms energy: -96.622310 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -282.958532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.958532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.958532 (E_RNA) where: Base-Base interactions energy: -199.378 where: short stacking energy: -71.748 Base-Backbone interact. energy: -1.687 local terms energy: -81.893580 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -19.204 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: 4 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -284.217471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.217471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.217471 (E_RNA) where: Base-Base interactions energy: -206.549 where: short stacking energy: -85.874 Base-Backbone interact. energy: -0.760 local terms energy: -76.908033 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -256.809440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.809440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.809440 (E_RNA) where: Base-Base interactions energy: -180.336 where: short stacking energy: -80.503 Base-Backbone interact. energy: -0.194 local terms energy: -76.804727 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -226.106511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.106511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.106511 (E_RNA) where: Base-Base interactions energy: -139.166 where: short stacking energy: -62.477 Base-Backbone interact. energy: -0.044 local terms energy: -86.896433 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -14.249 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: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -170.490267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.490267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.490267 (E_RNA) where: Base-Base interactions energy: -104.828 where: short stacking energy: -45.766 Base-Backbone interact. energy: -0.411 local terms energy: -65.250922 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -430.074830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.074830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.074830 (E_RNA) where: Base-Base interactions energy: -324.813 where: short stacking energy: -124.402 Base-Backbone interact. energy: -0.122 local terms energy: -105.140307 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -321.232546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.232546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.232546 (E_RNA) where: Base-Base interactions energy: -234.796 where: short stacking energy: -98.484 Base-Backbone interact. energy: -1.071 local terms energy: -85.365749 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -10.454 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: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -305.738360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.738360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.738360 (E_RNA) where: Base-Base interactions energy: -220.752 where: short stacking energy: -79.969 Base-Backbone interact. energy: -0.429 local terms energy: -84.557669 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -294.722679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.722679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.722679 (E_RNA) where: Base-Base interactions energy: -216.455 where: short stacking energy: -81.764 Base-Backbone interact. energy: 0.102 local terms energy: -78.369550 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -21.232 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: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -283.219510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.219510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.219510 (E_RNA) where: Base-Base interactions energy: -203.553 where: short stacking energy: -78.694 Base-Backbone interact. energy: -0.730 local terms energy: -78.936332 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -217.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.238152 (E_RNA) where: Base-Base interactions energy: -146.543 where: short stacking energy: -60.639 Base-Backbone interact. energy: -1.155 local terms energy: -69.540894 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -224.701734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.701734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.701734 (E_RNA) where: Base-Base interactions energy: -152.133 where: short stacking energy: -56.853 Base-Backbone interact. energy: -1.745 local terms energy: -72.281294 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -10.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -177.360335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.360335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.360335 (E_RNA) where: Base-Base interactions energy: -103.444 where: short stacking energy: -51.370 Base-Backbone interact. energy: -1.762 local terms energy: -72.250922 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -432.902284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.902284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.902284 (E_RNA) where: Base-Base interactions energy: -315.787 where: short stacking energy: -118.208 Base-Backbone interact. energy: -0.000 local terms energy: -117.114814 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -312.475018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.475018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.475018 (E_RNA) where: Base-Base interactions energy: -224.194 where: short stacking energy: -86.540 Base-Backbone interact. energy: 1.863 local terms energy: -90.143591 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -304.831092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.831092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.831092 (E_RNA) where: Base-Base interactions energy: -215.960 where: short stacking energy: -85.192 Base-Backbone interact. energy: -0.342 local terms energy: -88.529549 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -302.419121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.419121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.419121 (E_RNA) where: Base-Base interactions energy: -215.716 where: short stacking energy: -78.283 Base-Backbone interact. energy: -0.267 local terms energy: -86.435686 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -17.895 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: 4 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -288.855688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.855688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.855688 (E_RNA) where: Base-Base interactions energy: -200.746 where: short stacking energy: -79.682 Base-Backbone interact. energy: -1.019 local terms energy: -87.090657 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -16.666 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -224.559933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.559933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.559933 (E_RNA) where: Base-Base interactions energy: -152.158 where: short stacking energy: -66.602 Base-Backbone interact. energy: -0.229 local terms energy: -72.172417 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -4.453 tors. eta vs tors. theta energy: -14.118 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: 1 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -211.483212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.483212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.483212 (E_RNA) where: Base-Base interactions energy: -150.881 where: short stacking energy: -63.447 Base-Backbone interact. energy: -1.091 local terms energy: -59.510525 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -219.578540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.578540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.578540 (E_RNA) where: Base-Base interactions energy: -153.473 where: short stacking energy: -67.666 Base-Backbone interact. energy: -0.706 local terms energy: -68.524852 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -430.663175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.663175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.663175 (E_RNA) where: Base-Base interactions energy: -321.327 where: short stacking energy: -119.067 Base-Backbone interact. energy: -0.001 local terms energy: -109.334840 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -320.584372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.584372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.584372 (E_RNA) where: Base-Base interactions energy: -234.262 where: short stacking energy: -104.516 Base-Backbone interact. energy: 0.767 local terms energy: -87.765834 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -303.296420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.296420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.296420 (E_RNA) where: Base-Base interactions energy: -215.561 where: short stacking energy: -81.394 Base-Backbone interact. energy: -0.346 local terms energy: -87.389726 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -298.921998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.921998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.921998 (E_RNA) where: Base-Base interactions energy: -212.981 where: short stacking energy: -85.905 Base-Backbone interact. energy: -2.732 local terms energy: -84.949372 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -281.652537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.652537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.652537 (E_RNA) where: Base-Base interactions energy: -201.243 where: short stacking energy: -70.894 Base-Backbone interact. energy: -1.322 local terms energy: -79.087628 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -19.204 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: 1 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -204.456561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.456561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.456561 (E_RNA) where: Base-Base interactions energy: -145.175 where: short stacking energy: -55.786 Base-Backbone interact. energy: -0.135 local terms energy: -59.146559 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -8.854 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -210.790218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.790218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.790218 (E_RNA) where: Base-Base interactions energy: -139.302 where: short stacking energy: -56.771 Base-Backbone interact. energy: 0.701 local terms energy: -72.403114 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -217.171525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.171525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.171525 (E_RNA) where: Base-Base interactions energy: -144.402 where: short stacking energy: -64.363 Base-Backbone interact. energy: -0.913 local terms energy: -71.856049 where: bonds (distance) C4'-P energy: -10.057 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -9.097 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: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -427.682352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.682352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.682352 (E_RNA) where: Base-Base interactions energy: -316.228 where: short stacking energy: -121.252 Base-Backbone interact. energy: -0.041 local terms energy: -111.413631 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -324.601307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.601307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.601307 (E_RNA) where: Base-Base interactions energy: -234.131 where: short stacking energy: -93.538 Base-Backbone interact. energy: 0.272 local terms energy: -90.741443 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -23.966 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: 2 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -313.485529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.485529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.485529 (E_RNA) where: Base-Base interactions energy: -229.475 where: short stacking energy: -94.394 Base-Backbone interact. energy: -0.646 local terms energy: -83.365357 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -296.536738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.536738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.536738 (E_RNA) where: Base-Base interactions energy: -208.125 where: short stacking energy: -86.703 Base-Backbone interact. energy: -0.269 local terms energy: -88.143246 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -313.771443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.771443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.771443 (E_RNA) where: Base-Base interactions energy: -222.077 where: short stacking energy: -81.834 Base-Backbone interact. energy: -1.403 local terms energy: -90.291063 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -17.112 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: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -232.081679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.081679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.081679 (E_RNA) where: Base-Base interactions energy: -164.415 where: short stacking energy: -71.582 Base-Backbone interact. energy: 0.458 local terms energy: -68.124142 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -223.208060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.208060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.208060 (E_RNA) where: Base-Base interactions energy: -148.267 where: short stacking energy: -65.779 Base-Backbone interact. energy: -0.020 local terms energy: -75.459414 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -223.829050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.829050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.829050 (E_RNA) where: Base-Base interactions energy: -150.236 where: short stacking energy: -65.142 Base-Backbone interact. energy: 2.118 local terms energy: -75.710407 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -12.168 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: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -424.937885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.937885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.937885 (E_RNA) where: Base-Base interactions energy: -317.062 where: short stacking energy: -117.445 Base-Backbone interact. energy: -0.000 local terms energy: -107.876058 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -32.653 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: 3 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -324.193046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.193046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.193046 (E_RNA) where: Base-Base interactions energy: -232.794 where: short stacking energy: -96.693 Base-Backbone interact. energy: -0.595 local terms energy: -90.803774 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -23.142 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: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -307.460521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.460521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.460521 (E_RNA) where: Base-Base interactions energy: -223.105 where: short stacking energy: -85.842 Base-Backbone interact. energy: -1.104 local terms energy: -83.606888 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -298.029904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.029904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.029904 (E_RNA) where: Base-Base interactions energy: -208.698 where: short stacking energy: -85.867 Base-Backbone interact. energy: -0.904 local terms energy: -88.428613 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -302.153169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.153169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.153169 (E_RNA) where: Base-Base interactions energy: -215.724 where: short stacking energy: -80.902 Base-Backbone interact. energy: -0.678 local terms energy: -85.751548 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -16.828 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: 6 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -231.775284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.775284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.775284 (E_RNA) where: Base-Base interactions energy: -152.690 where: short stacking energy: -67.411 Base-Backbone interact. energy: -0.300 local terms energy: -78.785705 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -15.130 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: 1 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -225.413902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.413902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.413902 (E_RNA) where: Base-Base interactions energy: -157.977 where: short stacking energy: -61.939 Base-Backbone interact. energy: -0.604 local terms energy: -66.832249 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -10.222 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: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -211.962353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.962353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.962353 (E_RNA) where: Base-Base interactions energy: -140.912 where: short stacking energy: -58.867 Base-Backbone interact. energy: 1.748 local terms energy: -76.512324 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.714 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -426.313516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.313516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.313516 (E_RNA) where: Base-Base interactions energy: -318.424 where: short stacking energy: -119.410 Base-Backbone interact. energy: -0.041 local terms energy: -107.847717 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -31.741 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: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -335.706241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.706241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.706241 (E_RNA) where: Base-Base interactions energy: -242.420 where: short stacking energy: -95.658 Base-Backbone interact. energy: -0.422 local terms energy: -92.863658 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -294.415532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.415532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.415532 (E_RNA) where: Base-Base interactions energy: -203.430 where: short stacking energy: -91.847 Base-Backbone interact. energy: -0.195 local terms energy: -91.369397 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -305.239409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.239409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.239409 (E_RNA) where: Base-Base interactions energy: -218.328 where: short stacking energy: -89.406 Base-Backbone interact. energy: -0.355 local terms energy: -86.555617 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -293.241904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.241904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.241904 (E_RNA) where: Base-Base interactions energy: -214.651 where: short stacking energy: -82.806 Base-Backbone interact. energy: -0.578 local terms energy: -78.013301 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -269.048157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.048157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.048157 (E_RNA) where: Base-Base interactions energy: -182.298 where: short stacking energy: -82.482 Base-Backbone interact. energy: -0.172 local terms energy: -86.578697 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -218.667510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.667510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.667510 (E_RNA) where: Base-Base interactions energy: -136.353 where: short stacking energy: -60.502 Base-Backbone interact. energy: -0.598 local terms energy: -81.716460 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -223.591536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.591536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.591536 (E_RNA) where: Base-Base interactions energy: -157.708 where: short stacking energy: -56.486 Base-Backbone interact. energy: -0.504 local terms energy: -65.379516 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -427.790642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.790642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.790642 (E_RNA) where: Base-Base interactions energy: -317.865 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.244 local terms energy: -109.681744 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -32.786 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: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -338.728295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.728295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.728295 (E_RNA) where: Base-Base interactions energy: -240.473 where: short stacking energy: -95.232 Base-Backbone interact. energy: -1.009 local terms energy: -97.246431 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -301.557321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.557321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.557321 (E_RNA) where: Base-Base interactions energy: -210.172 where: short stacking energy: -89.808 Base-Backbone interact. energy: -1.044 local terms energy: -90.341361 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -301.640608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.640608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.640608 (E_RNA) where: Base-Base interactions energy: -216.496 where: short stacking energy: -84.307 Base-Backbone interact. energy: -0.703 local terms energy: -84.441962 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -291.272323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.272323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.272323 (E_RNA) where: Base-Base interactions energy: -209.768 where: short stacking energy: -84.598 Base-Backbone interact. energy: -0.346 local terms energy: -81.158743 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -255.311882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.311882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.311882 (E_RNA) where: Base-Base interactions energy: -171.280 where: short stacking energy: -75.529 Base-Backbone interact. energy: -0.069 local terms energy: -83.962610 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -17.053 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: 5 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -207.730181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.730181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.730181 (E_RNA) where: Base-Base interactions energy: -139.322 where: short stacking energy: -57.554 Base-Backbone interact. energy: -0.091 local terms energy: -68.317167 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -12.434 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -225.160359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.160359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.160359 (E_RNA) where: Base-Base interactions energy: -151.712 where: short stacking energy: -63.485 Base-Backbone interact. energy: -0.296 local terms energy: -73.152430 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -435.701905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.701905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.701905 (E_RNA) where: Base-Base interactions energy: -321.901 where: short stacking energy: -123.236 Base-Backbone interact. energy: -0.239 local terms energy: -113.561262 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -32.120 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: 3 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -327.283445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.283445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.283445 (E_RNA) where: Base-Base interactions energy: -229.746 where: short stacking energy: -86.476 Base-Backbone interact. energy: 0.026 local terms energy: -97.563735 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -310.861419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.861419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.861419 (E_RNA) where: Base-Base interactions energy: -225.889 where: short stacking energy: -84.234 Base-Backbone interact. energy: -0.504 local terms energy: -84.467968 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -20.578 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: 4 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -311.075627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.075627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.075627 (E_RNA) where: Base-Base interactions energy: -222.546 where: short stacking energy: -96.743 Base-Backbone interact. energy: -1.087 local terms energy: -87.442139 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -294.576994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.576994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.576994 (E_RNA) where: Base-Base interactions energy: -199.401 where: short stacking energy: -83.022 Base-Backbone interact. energy: -0.007 local terms energy: -95.168267 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -232.640472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.640472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.640472 (E_RNA) where: Base-Base interactions energy: -150.753 where: short stacking energy: -68.429 Base-Backbone interact. energy: -0.957 local terms energy: -80.930008 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -16.283 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: 1 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -201.814285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.814285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.814285 (E_RNA) where: Base-Base interactions energy: -139.937 where: short stacking energy: -47.573 Base-Backbone interact. energy: -0.621 local terms energy: -61.255918 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -209.169650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.169650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.169650 (E_RNA) where: Base-Base interactions energy: -142.623 where: short stacking energy: -55.288 Base-Backbone interact. energy: -0.271 local terms energy: -66.276035 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -426.202069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.202069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.202069 (E_RNA) where: Base-Base interactions energy: -317.086 where: short stacking energy: -118.601 Base-Backbone interact. energy: -0.082 local terms energy: -109.034241 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -31.396 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: 8 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -317.865429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.865429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.865429 (E_RNA) where: Base-Base interactions energy: -229.507 where: short stacking energy: -82.354 Base-Backbone interact. energy: -0.614 local terms energy: -87.744092 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -316.847304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.847304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.847304 (E_RNA) where: Base-Base interactions energy: -224.361 where: short stacking energy: -86.222 Base-Backbone interact. energy: -0.327 local terms energy: -92.159063 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -296.732961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.732961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.732961 (E_RNA) where: Base-Base interactions energy: -220.014 where: short stacking energy: -92.914 Base-Backbone interact. energy: 0.078 local terms energy: -76.797143 where: bonds (distance) C4'-P energy: -9.300 bonds (distance) P-C4' energy: -10.596 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -14.646 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -287.976186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.976186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.976186 (E_RNA) where: Base-Base interactions energy: -200.882 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.956 local terms energy: -86.137988 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -237.323937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.323937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.323937 (E_RNA) where: Base-Base interactions energy: -156.776 where: short stacking energy: -67.409 Base-Backbone interact. energy: -0.093 local terms energy: -80.548768 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -196.227360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.227360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.227360 (E_RNA) where: Base-Base interactions energy: -132.998 where: short stacking energy: -55.422 Base-Backbone interact. energy: -0.208 local terms energy: -63.021172 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -5.871 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: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -209.755333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.755333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.755333 (E_RNA) where: Base-Base interactions energy: -143.430 where: short stacking energy: -63.381 Base-Backbone interact. energy: -0.101 local terms energy: -66.224089 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -13.084 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: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -421.340783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.340783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.340783 (E_RNA) where: Base-Base interactions energy: -318.910 where: short stacking energy: -120.182 Base-Backbone interact. energy: -0.238 local terms energy: -102.192578 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -31.817 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -317.360734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.360734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.360734 (E_RNA) where: Base-Base interactions energy: -221.873 where: short stacking energy: -90.421 Base-Backbone interact. energy: -2.028 local terms energy: -93.459946 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -292.570210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.570210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.570210 (E_RNA) where: Base-Base interactions energy: -212.071 where: short stacking energy: -83.926 Base-Backbone interact. energy: 1.809 local terms energy: -82.308279 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -320.270387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.270387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.270387 (E_RNA) where: Base-Base interactions energy: -233.223 where: short stacking energy: -90.911 Base-Backbone interact. energy: -0.614 local terms energy: -86.433343 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -19.809 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: 2 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -285.338399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.338399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.338399 (E_RNA) where: Base-Base interactions energy: -203.705 where: short stacking energy: -74.565 Base-Backbone interact. energy: -0.199 local terms energy: -81.434316 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -15.929 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: 6 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -226.203444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.203444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.203444 (E_RNA) where: Base-Base interactions energy: -150.440 where: short stacking energy: -65.002 Base-Backbone interact. energy: -0.618 local terms energy: -75.145252 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -12.178 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: 5 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -199.463156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.463156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.463156 (E_RNA) where: Base-Base interactions energy: -136.245 where: short stacking energy: -56.962 Base-Backbone interact. energy: -1.040 local terms energy: -62.177977 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -1.741 tors. eta vs tors. theta energy: -9.720 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: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -195.587064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.587064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.587064 (E_RNA) where: Base-Base interactions energy: -128.958 where: short stacking energy: -55.018 Base-Backbone interact. energy: -0.432 local terms energy: -66.197440 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -423.454953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.454953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.454953 (E_RNA) where: Base-Base interactions energy: -316.170 where: short stacking energy: -119.814 Base-Backbone interact. energy: -0.000 local terms energy: -107.284574 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -316.483057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.483057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.483057 (E_RNA) where: Base-Base interactions energy: -228.460 where: short stacking energy: -83.961 Base-Backbone interact. energy: -1.162 local terms energy: -86.861462 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -295.879339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.879339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.879339 (E_RNA) where: Base-Base interactions energy: -214.128 where: short stacking energy: -78.353 Base-Backbone interact. energy: -0.197 local terms energy: -81.554349 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -4.166 tors. eta vs tors. theta energy: -16.679 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: 2 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -295.848365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.848365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.848365 (E_RNA) where: Base-Base interactions energy: -216.711 where: short stacking energy: -81.994 Base-Backbone interact. energy: -1.727 local terms energy: -77.485125 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -312.364316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.364316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.364316 (E_RNA) where: Base-Base interactions energy: -221.965 where: short stacking energy: -80.290 Base-Backbone interact. energy: -0.485 local terms energy: -89.914299 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -13.397 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: 6 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -245.418148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.418148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.418148 (E_RNA) where: Base-Base interactions energy: -170.525 where: short stacking energy: -77.659 Base-Backbone interact. energy: -1.642 local terms energy: -73.250454 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -215.434749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.434749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.434749 (E_RNA) where: Base-Base interactions energy: -146.380 where: short stacking energy: -62.686 Base-Backbone interact. energy: -0.283 local terms energy: -68.771837 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -225.961050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.961050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.961050 (E_RNA) where: Base-Base interactions energy: -147.191 where: short stacking energy: -52.468 Base-Backbone interact. energy: -0.644 local terms energy: -78.126527 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -428.183620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.183620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.183620 (E_RNA) where: Base-Base interactions energy: -317.195 where: short stacking energy: -120.569 Base-Backbone interact. energy: -0.000 local terms energy: -110.988306 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -328.240862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.240862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.240862 (E_RNA) where: Base-Base interactions energy: -235.900 where: short stacking energy: -89.297 Base-Backbone interact. energy: 4.426 local terms energy: -96.766326 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -20.047 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: 4 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -294.259587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.259587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.259587 (E_RNA) where: Base-Base interactions energy: -210.378 where: short stacking energy: -74.209 Base-Backbone interact. energy: -0.597 local terms energy: -83.283986 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -287.344681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.344681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.344681 (E_RNA) where: Base-Base interactions energy: -205.848 where: short stacking energy: -71.737 Base-Backbone interact. energy: -0.882 local terms energy: -80.614618 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -318.372667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.372667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.372667 (E_RNA) where: Base-Base interactions energy: -220.151 where: short stacking energy: -90.611 Base-Backbone interact. energy: 0.479 local terms energy: -98.700174 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -25.304 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: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -234.051385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.051385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.051385 (E_RNA) where: Base-Base interactions energy: -157.203 where: short stacking energy: -71.249 Base-Backbone interact. energy: 0.815 local terms energy: -77.663920 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -219.222943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.222943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.222943 (E_RNA) where: Base-Base interactions energy: -152.879 where: short stacking energy: -63.631 Base-Backbone interact. energy: -0.165 local terms energy: -66.178809 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -202.137233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.137233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.137233 (E_RNA) where: Base-Base interactions energy: -132.549 where: short stacking energy: -49.756 Base-Backbone interact. energy: -0.655 local terms energy: -69.869942 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -9.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -419.799111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.799111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.799111 (E_RNA) where: Base-Base interactions energy: -312.477 where: short stacking energy: -118.379 Base-Backbone interact. energy: -0.041 local terms energy: -107.281327 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -29.856 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: 8 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -325.306555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.306555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.306555 (E_RNA) where: Base-Base interactions energy: -236.619 where: short stacking energy: -86.284 Base-Backbone interact. energy: -1.367 local terms energy: -87.320122 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -299.574734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.574734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.574734 (E_RNA) where: Base-Base interactions energy: -217.088 where: short stacking energy: -80.991 Base-Backbone interact. energy: -0.052 local terms energy: -83.536297 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -314.286337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.286337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.286337 (E_RNA) where: Base-Base interactions energy: -221.381 where: short stacking energy: -90.910 Base-Backbone interact. energy: -0.106 local terms energy: -92.799071 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -274.911794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.911794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.911794 (E_RNA) where: Base-Base interactions energy: -195.958 where: short stacking energy: -70.573 Base-Backbone interact. energy: -1.381 local terms energy: -77.572851 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -14.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -237.734657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.734657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.734657 (E_RNA) where: Base-Base interactions energy: -165.539 where: short stacking energy: -71.551 Base-Backbone interact. energy: -0.256 local terms energy: -71.940028 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -235.064580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.064580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.064580 (E_RNA) where: Base-Base interactions energy: -157.886 where: short stacking energy: -69.798 Base-Backbone interact. energy: -0.165 local terms energy: -77.348325 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -207.058171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.058171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.058171 (E_RNA) where: Base-Base interactions energy: -129.386 where: short stacking energy: -53.066 Base-Backbone interact. energy: -0.267 local terms energy: -77.405978 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -417.700914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.700914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.700914 (E_RNA) where: Base-Base interactions energy: -315.860 where: short stacking energy: -119.843 Base-Backbone interact. energy: -0.740 local terms energy: -101.101276 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -328.475209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.475209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.475209 (E_RNA) where: Base-Base interactions energy: -233.538 where: short stacking energy: -85.638 Base-Backbone interact. energy: 0.944 local terms energy: -95.880715 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -308.806099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.806099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.806099 (E_RNA) where: Base-Base interactions energy: -222.549 where: short stacking energy: -90.965 Base-Backbone interact. energy: -0.119 local terms energy: -86.138915 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -15.690 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -292.228247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.228247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.228247 (E_RNA) where: Base-Base interactions energy: -217.769 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.466 local terms energy: -77.077856 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -12.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -236.126629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.126629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.126629 (E_RNA) where: Base-Base interactions energy: -161.190 where: short stacking energy: -63.111 Base-Backbone interact. energy: 0.547 local terms energy: -75.483610 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -298.682587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.682587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.682587 (E_RNA) where: Base-Base interactions energy: -216.644 where: short stacking energy: -78.487 Base-Backbone interact. energy: -0.120 local terms energy: -81.918807 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -18.395 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: 5 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -211.180314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.180314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.180314 (E_RNA) where: Base-Base interactions energy: -140.395 where: short stacking energy: -58.088 Base-Backbone interact. energy: 0.951 local terms energy: -71.736503 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -218.596764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.596764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.596764 (E_RNA) where: Base-Base interactions energy: -147.955 where: short stacking energy: -66.680 Base-Backbone interact. energy: -0.118 local terms energy: -70.524246 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -426.210597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.210597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.210597 (E_RNA) where: Base-Base interactions energy: -315.180 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.084 local terms energy: -110.946053 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -321.215602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.215602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.215602 (E_RNA) where: Base-Base interactions energy: -224.126 where: short stacking energy: -92.177 Base-Backbone interact. energy: -0.174 local terms energy: -96.915120 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -26.753 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -310.741773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.741773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.741773 (E_RNA) where: Base-Base interactions energy: -224.208 where: short stacking energy: -82.320 Base-Backbone interact. energy: 1.252 local terms energy: -87.785729 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -299.980069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.980069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.980069 (E_RNA) where: Base-Base interactions energy: -227.109 where: short stacking energy: -83.334 Base-Backbone interact. energy: 0.219 local terms energy: -77.354520 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -237.399150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.399150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.399150 (E_RNA) where: Base-Base interactions energy: -155.798 where: short stacking energy: -59.508 Base-Backbone interact. energy: -0.045 local terms energy: -81.556396 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -271.345917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.345917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.345917 (E_RNA) where: Base-Base interactions energy: -189.636 where: short stacking energy: -70.211 Base-Backbone interact. energy: 0.710 local terms energy: -82.420444 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -211.947366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.947366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.947366 (E_RNA) where: Base-Base interactions energy: -147.555 where: short stacking energy: -55.332 Base-Backbone interact. energy: -0.684 local terms energy: -63.708567 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -13.088 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: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -225.982246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.982246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.982246 (E_RNA) where: Base-Base interactions energy: -152.708 where: short stacking energy: -77.094 Base-Backbone interact. energy: -0.286 local terms energy: -73.797462 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -418.683323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.683323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.683323 (E_RNA) where: Base-Base interactions energy: -315.007 where: short stacking energy: -118.911 Base-Backbone interact. energy: -0.001 local terms energy: -103.675563 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -29.372 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: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -323.301271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.301271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.301271 (E_RNA) where: Base-Base interactions energy: -220.798 where: short stacking energy: -85.683 Base-Backbone interact. energy: -1.447 local terms energy: -101.055941 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -299.347902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.347902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.347902 (E_RNA) where: Base-Base interactions energy: -219.447 where: short stacking energy: -83.787 Base-Backbone interact. energy: 1.337 local terms energy: -83.806751 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -16.514 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: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -317.978317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.978317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.978317 (E_RNA) where: Base-Base interactions energy: -232.936 where: short stacking energy: -90.313 Base-Backbone interact. energy: -0.731 local terms energy: -84.311368 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -273.028670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.028670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.028670 (E_RNA) where: Base-Base interactions energy: -195.690 where: short stacking energy: -75.633 Base-Backbone interact. energy: 0.200 local terms energy: -77.538850 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -225.631287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.631287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.631287 (E_RNA) where: Base-Base interactions energy: -154.735 where: short stacking energy: -56.753 Base-Backbone interact. energy: -0.943 local terms energy: -69.953968 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -5.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -216.975670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.975670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.975670 (E_RNA) where: Base-Base interactions energy: -151.091 where: short stacking energy: -67.405 Base-Backbone interact. energy: -1.017 local terms energy: -64.867909 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -10.754 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -12.990 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: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -203.549208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.549208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.549208 (E_RNA) where: Base-Base interactions energy: -136.251 where: short stacking energy: -54.919 Base-Backbone interact. energy: 2.373 local terms energy: -69.670889 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -6.851 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: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -430.005681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.005681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.005681 (E_RNA) where: Base-Base interactions energy: -319.266 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.001 local terms energy: -110.738438 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -313.097817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.097817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.097817 (E_RNA) where: Base-Base interactions energy: -233.843 where: short stacking energy: -90.094 Base-Backbone interact. energy: -0.495 local terms energy: -82.434267 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -4.154 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -321.711821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.711821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.711821 (E_RNA) where: Base-Base interactions energy: -232.891 where: short stacking energy: -98.999 Base-Backbone interact. energy: -0.145 local terms energy: -88.675584 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -314.385075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.385075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.385075 (E_RNA) where: Base-Base interactions energy: -233.949 where: short stacking energy: -89.642 Base-Backbone interact. energy: 0.861 local terms energy: -81.296212 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -17.259 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: 2 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -280.216675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.216675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.216675 (E_RNA) where: Base-Base interactions energy: -205.428 where: short stacking energy: -78.564 Base-Backbone interact. energy: 0.171 local terms energy: -74.959778 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -18.669 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: 389 Temperature: 1.221429 Total energy: -220.448492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.448492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.448492 (E_RNA) where: Base-Base interactions energy: -155.608 where: short stacking energy: -54.235 Base-Backbone interact. energy: -0.081 local terms energy: -64.759280 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -15.033 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: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -226.212543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.212543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.212543 (E_RNA) where: Base-Base interactions energy: -155.976 where: short stacking energy: -69.062 Base-Backbone interact. energy: -0.893 local terms energy: -69.343859 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -217.971477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.971477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.971477 (E_RNA) where: Base-Base interactions energy: -150.326 where: short stacking energy: -63.206 Base-Backbone interact. energy: -0.126 local terms energy: -67.518674 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -423.327350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.327350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.327350 (E_RNA) where: Base-Base interactions energy: -321.161 where: short stacking energy: -120.456 Base-Backbone interact. energy: -0.000 local terms energy: -102.165489 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -309.285023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.285023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.285023 (E_RNA) where: Base-Base interactions energy: -230.763 where: short stacking energy: -84.041 Base-Backbone interact. energy: -0.768 local terms energy: -78.090903 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -322.651642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.651642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.651642 (E_RNA) where: Base-Base interactions energy: -227.531 where: short stacking energy: -99.662 Base-Backbone interact. energy: -0.350 local terms energy: -94.770845 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -24.111 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: 8 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -318.263258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.263258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.263258 (E_RNA) where: Base-Base interactions energy: -234.526 where: short stacking energy: -88.556 Base-Backbone interact. energy: 0.047 local terms energy: -83.784673 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -288.408360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.408360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.408360 (E_RNA) where: Base-Base interactions energy: -200.794 where: short stacking energy: -83.493 Base-Backbone interact. energy: -0.051 local terms energy: -87.563244 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -218.141037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.141037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.141037 (E_RNA) where: Base-Base interactions energy: -148.822 where: short stacking energy: -53.962 Base-Backbone interact. energy: 0.876 local terms energy: -70.195096 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -5.390 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: 5 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -205.797935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.797935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.797935 (E_RNA) where: Base-Base interactions energy: -138.881 where: short stacking energy: -56.912 Base-Backbone interact. energy: -0.668 local terms energy: -66.249598 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -8.771 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: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -201.998568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.998568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.998568 (E_RNA) where: Base-Base interactions energy: -139.827 where: short stacking energy: -55.941 Base-Backbone interact. energy: -0.209 local terms energy: -61.963227 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -8.257 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: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -418.477507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.477507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.477507 (E_RNA) where: Base-Base interactions energy: -313.943 where: short stacking energy: -119.276 Base-Backbone interact. energy: -0.000 local terms energy: -104.533877 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -318.853977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.853977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.853977 (E_RNA) where: Base-Base interactions energy: -223.475 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.927 local terms energy: -94.452455 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -301.197502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.197502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.197502 (E_RNA) where: Base-Base interactions energy: -230.224 where: short stacking energy: -84.126 Base-Backbone interact. energy: -0.626 local terms energy: -70.375647 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -289.887069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.887069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.887069 (E_RNA) where: Base-Base interactions energy: -205.486 where: short stacking energy: -83.479 Base-Backbone interact. energy: -0.861 local terms energy: -83.540387 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -295.751411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.751411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.751411 (E_RNA) where: Base-Base interactions energy: -216.712 where: short stacking energy: -81.871 Base-Backbone interact. energy: 1.448 local terms energy: -80.487867 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -14.737 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: 5 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -216.950921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.950921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.950921 (E_RNA) where: Base-Base interactions energy: -147.977 where: short stacking energy: -49.773 Base-Backbone interact. energy: 0.518 local terms energy: -69.491918 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -3.293 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: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -215.888004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.888004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.888004 (E_RNA) where: Base-Base interactions energy: -145.958 where: short stacking energy: -60.068 Base-Backbone interact. energy: -1.335 local terms energy: -68.594947 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -211.534465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.534465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.534465 (E_RNA) where: Base-Base interactions energy: -140.113 where: short stacking energy: -58.316 Base-Backbone interact. energy: -0.715 local terms energy: -71.266837 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -429.134464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.134464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.134464 (E_RNA) where: Base-Base interactions energy: -323.114 where: short stacking energy: -120.371 Base-Backbone interact. energy: -0.002 local terms energy: -106.019265 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -31.521 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: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -334.265017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.265017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.265017 (E_RNA) where: Base-Base interactions energy: -237.464 where: short stacking energy: -94.333 Base-Backbone interact. energy: -0.188 local terms energy: -96.612966 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -301.393283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.393283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.393283 (E_RNA) where: Base-Base interactions energy: -225.143 where: short stacking energy: -76.135 Base-Backbone interact. energy: -0.690 local terms energy: -79.567571 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -291.358305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.358305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.358305 (E_RNA) where: Base-Base interactions energy: -203.262 where: short stacking energy: -82.010 Base-Backbone interact. energy: 0.978 local terms energy: -89.074065 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -19.549 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -268.116316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.116316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.116316 (E_RNA) where: Base-Base interactions energy: -198.880 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.515 local terms energy: -68.721366 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -220.428104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.428104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.428104 (E_RNA) where: Base-Base interactions energy: -142.732 where: short stacking energy: -58.678 Base-Backbone interact. energy: -0.951 local terms energy: -76.745065 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -220.480176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.480176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.480176 (E_RNA) where: Base-Base interactions energy: -152.594 where: short stacking energy: -64.578 Base-Backbone interact. energy: 0.781 local terms energy: -69.512655 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -10.206 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -215.119752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.119752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.119752 (E_RNA) where: Base-Base interactions energy: -150.728 where: short stacking energy: -52.251 Base-Backbone interact. energy: 0.056 local terms energy: -64.448363 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -414.459365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.459365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.459365 (E_RNA) where: Base-Base interactions energy: -314.147 where: short stacking energy: -117.419 Base-Backbone interact. energy: -0.283 local terms energy: -100.029568 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -29.387 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: 393 Temperature: 0.964286 Total energy: -326.587981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.587981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.587981 (E_RNA) where: Base-Base interactions energy: -232.033 where: short stacking energy: -95.687 Base-Backbone interact. energy: -0.182 local terms energy: -94.372513 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -24.430 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: 4 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -289.642968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.642968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.642968 (E_RNA) where: Base-Base interactions energy: -206.817 where: short stacking energy: -77.790 Base-Backbone interact. energy: -0.991 local terms energy: -83.265160 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -285.612455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.612455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.612455 (E_RNA) where: Base-Base interactions energy: -198.064 where: short stacking energy: -75.625 Base-Backbone interact. energy: -0.470 local terms energy: -87.078378 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -287.067979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.067979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.067979 (E_RNA) where: Base-Base interactions energy: -197.827 where: short stacking energy: -75.112 Base-Backbone interact. energy: -0.207 local terms energy: -89.034127 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -228.022823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.022823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.022823 (E_RNA) where: Base-Base interactions energy: -146.604 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.340 local terms energy: -81.110108 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -218.424991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.424991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.424991 (E_RNA) where: Base-Base interactions energy: -140.371 where: short stacking energy: -60.178 Base-Backbone interact. energy: -0.542 local terms energy: -77.511349 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -216.339203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.339203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.339203 (E_RNA) where: Base-Base interactions energy: -142.424 where: short stacking energy: -57.567 Base-Backbone interact. energy: -0.061 local terms energy: -73.854272 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -7.152 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -423.688191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.688191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.688191 (E_RNA) where: Base-Base interactions energy: -316.980 where: short stacking energy: -121.065 Base-Backbone interact. energy: -0.014 local terms energy: -106.694024 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -30.086 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: 394 Temperature: 0.964286 Total energy: -328.448270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.448270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.448270 (E_RNA) where: Base-Base interactions energy: -233.938 where: short stacking energy: -101.731 Base-Backbone interact. energy: -0.854 local terms energy: -93.656136 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -26.004 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: 8 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -297.094270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.094270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.094270 (E_RNA) where: Base-Base interactions energy: -209.298 where: short stacking energy: -88.928 Base-Backbone interact. energy: -0.158 local terms energy: -87.638707 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -272.415011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.415011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.415011 (E_RNA) where: Base-Base interactions energy: -194.712 where: short stacking energy: -71.531 Base-Backbone interact. energy: -0.169 local terms energy: -77.537454 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -282.927858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.927858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.927858 (E_RNA) where: Base-Base interactions energy: -205.735 where: short stacking energy: -74.917 Base-Backbone interact. energy: -0.048 local terms energy: -77.144504 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -17.934 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: 6 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -235.161659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.161659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.161659 (E_RNA) where: Base-Base interactions energy: -156.365 where: short stacking energy: -73.301 Base-Backbone interact. energy: -0.464 local terms energy: -78.333174 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -9.768 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -221.682502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.682502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.682502 (E_RNA) where: Base-Base interactions energy: -158.784 where: short stacking energy: -66.456 Base-Backbone interact. energy: -0.646 local terms energy: -62.252112 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -205.717882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.717882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.717882 (E_RNA) where: Base-Base interactions energy: -136.105 where: short stacking energy: -55.406 Base-Backbone interact. energy: -0.921 local terms energy: -68.691862 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -427.583130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.583130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.583130 (E_RNA) where: Base-Base interactions energy: -313.938 where: short stacking energy: -116.894 Base-Backbone interact. energy: -0.002 local terms energy: -113.643266 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -33.343 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: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -338.349979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.349979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.349979 (E_RNA) where: Base-Base interactions energy: -244.519 where: short stacking energy: -101.339 Base-Backbone interact. energy: -0.458 local terms energy: -93.372752 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -307.479497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.479497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.479497 (E_RNA) where: Base-Base interactions energy: -214.008 where: short stacking energy: -95.297 Base-Backbone interact. energy: -2.008 local terms energy: -91.462996 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -293.503593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.503593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.503593 (E_RNA) where: Base-Base interactions energy: -218.652 where: short stacking energy: -80.960 Base-Backbone interact. energy: 1.391 local terms energy: -76.243186 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -267.597826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.597826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.597826 (E_RNA) where: Base-Base interactions energy: -202.433 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.618 local terms energy: -64.547040 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -9.770 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -13.096 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: 395 Temperature: 1.221429 Total energy: -232.430131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.430131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.430131 (E_RNA) where: Base-Base interactions energy: -160.681 where: short stacking energy: -62.004 Base-Backbone interact. energy: -0.118 local terms energy: -71.631338 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -15.206 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -218.652924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.652924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.652924 (E_RNA) where: Base-Base interactions energy: -156.312 where: short stacking energy: -69.381 Base-Backbone interact. energy: -0.242 local terms energy: -62.098620 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -195.433165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.433165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.433165 (E_RNA) where: Base-Base interactions energy: -138.751 where: short stacking energy: -53.349 Base-Backbone interact. energy: -0.305 local terms energy: -56.377180 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -10.503 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -422.723517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.723517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.723517 (E_RNA) where: Base-Base interactions energy: -305.412 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.000 local terms energy: -117.311123 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -340.587403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.587403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.587403 (E_RNA) where: Base-Base interactions energy: -246.469 where: short stacking energy: -99.831 Base-Backbone interact. energy: -0.310 local terms energy: -93.808034 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -23.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -297.102588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.102588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.102588 (E_RNA) where: Base-Base interactions energy: -209.739 where: short stacking energy: -90.367 Base-Backbone interact. energy: -1.740 local terms energy: -85.623718 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -293.527161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.527161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.527161 (E_RNA) where: Base-Base interactions energy: -215.597 where: short stacking energy: -82.081 Base-Backbone interact. energy: 0.289 local terms energy: -78.219107 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -277.270961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.270961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.270961 (E_RNA) where: Base-Base interactions energy: -202.206 where: short stacking energy: -77.606 Base-Backbone interact. energy: -0.494 local terms energy: -74.776377 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -224.025458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.025458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.025458 (E_RNA) where: Base-Base interactions energy: -161.096 where: short stacking energy: -59.399 Base-Backbone interact. energy: -0.995 local terms energy: -61.934387 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -218.882872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.882872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.882872 (E_RNA) where: Base-Base interactions energy: -149.959 where: short stacking energy: -67.743 Base-Backbone interact. energy: -0.332 local terms energy: -69.356971 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -216.656945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.656945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.656945 (E_RNA) where: Base-Base interactions energy: -148.905 where: short stacking energy: -70.769 Base-Backbone interact. energy: -0.032 local terms energy: -67.971677 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -425.229510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.229510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.229510 (E_RNA) where: Base-Base interactions energy: -308.214 where: short stacking energy: -119.981 Base-Backbone interact. energy: -0.000 local terms energy: -117.014770 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -335.469805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.469805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.469805 (E_RNA) where: Base-Base interactions energy: -245.184 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.143 local terms energy: -90.648861 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -297.830977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.830977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.830977 (E_RNA) where: Base-Base interactions energy: -208.732 where: short stacking energy: -92.001 Base-Backbone interact. energy: -0.750 local terms energy: -88.348130 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -10.042 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: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -279.117342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.117342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.117342 (E_RNA) where: Base-Base interactions energy: -200.413 where: short stacking energy: -78.181 Base-Backbone interact. energy: -0.314 local terms energy: -78.453702 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -274.513943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.513943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.513943 (E_RNA) where: Base-Base interactions energy: -198.594 where: short stacking energy: -71.972 Base-Backbone interact. energy: 1.593 local terms energy: -77.690701 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -223.442784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.442784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.442784 (E_RNA) where: Base-Base interactions energy: -164.181 where: short stacking energy: -65.341 Base-Backbone interact. energy: 0.947 local terms energy: -61.727316 where: bonds (distance) C4'-P energy: -9.782 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -220.356384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.356384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.356384 (E_RNA) where: Base-Base interactions energy: -154.556 where: short stacking energy: -62.576 Base-Backbone interact. energy: -0.570 local terms energy: -66.553613 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -215.929591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.929591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.929591 (E_RNA) where: Base-Base interactions energy: -149.562 where: short stacking energy: -72.170 Base-Backbone interact. energy: -0.719 local terms energy: -68.075917 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -422.454785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.454785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.454785 (E_RNA) where: Base-Base interactions energy: -310.331 where: short stacking energy: -119.948 Base-Backbone interact. energy: -0.165 local terms energy: -111.958915 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -344.287379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.287379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.287379 (E_RNA) where: Base-Base interactions energy: -239.410 where: short stacking energy: -102.067 Base-Backbone interact. energy: -1.067 local terms energy: -103.809562 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -17.008 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: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -307.958519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.958519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.958519 (E_RNA) where: Base-Base interactions energy: -222.358 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.613 local terms energy: -84.987092 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -286.301005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.301005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.301005 (E_RNA) where: Base-Base interactions energy: -202.565 where: short stacking energy: -82.401 Base-Backbone interact. energy: -0.843 local terms energy: -84.067997 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -15.535 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: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -240.141668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.141668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.141668 (E_RNA) where: Base-Base interactions energy: -164.686 where: short stacking energy: -70.910 Base-Backbone interact. energy: -0.661 local terms energy: -74.794803 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -281.019377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.019377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.019377 (E_RNA) where: Base-Base interactions energy: -210.368 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.286 local terms energy: -72.003506 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -7.120 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: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -212.644173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.644173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.644173 (E_RNA) where: Base-Base interactions energy: -148.616 where: short stacking energy: -64.627 Base-Backbone interact. energy: -1.406 local terms energy: -63.127201 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -212.307278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.307278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.307278 (E_RNA) where: Base-Base interactions energy: -140.282 where: short stacking energy: -61.311 Base-Backbone interact. energy: -0.013 local terms energy: -72.012632 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -426.942854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.942854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.942854 (E_RNA) where: Base-Base interactions energy: -314.277 where: short stacking energy: -121.245 Base-Backbone interact. energy: -0.284 local terms energy: -112.381172 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -351.738004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.738004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.738004 (E_RNA) where: Base-Base interactions energy: -249.597 where: short stacking energy: -102.845 Base-Backbone interact. energy: -0.507 local terms energy: -101.634068 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -309.148610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.148610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.148610 (E_RNA) where: Base-Base interactions energy: -225.848 where: short stacking energy: -90.384 Base-Backbone interact. energy: 1.710 local terms energy: -85.010474 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -285.597616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.597616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.597616 (E_RNA) where: Base-Base interactions energy: -205.304 where: short stacking energy: -86.092 Base-Backbone interact. energy: -0.260 local terms energy: -81.647949 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -243.537834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.537834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.537834 (E_RNA) where: Base-Base interactions energy: -171.437 where: short stacking energy: -73.902 Base-Backbone interact. energy: -0.021 local terms energy: -72.080386 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -264.146995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.146995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.146995 (E_RNA) where: Base-Base interactions energy: -188.103 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.066 local terms energy: -76.526000 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -205.116548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.116548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.116548 (E_RNA) where: Base-Base interactions energy: -137.226 where: short stacking energy: -54.688 Base-Backbone interact. energy: -0.338 local terms energy: -67.552153 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -217.512262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.512262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.512262 (E_RNA) where: Base-Base interactions energy: -136.061 where: short stacking energy: -57.342 Base-Backbone interact. energy: -0.268 local terms energy: -81.183284 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -8.862 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: 400 Temperature: 0.900000 Total energy: -420.726918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.726918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.726918 (E_RNA) where: Base-Base interactions energy: -315.980 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.002 local terms energy: -104.745250 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -346.251680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.251680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.251680 (E_RNA) where: Base-Base interactions energy: -238.298 where: short stacking energy: -98.181 Base-Backbone interact. energy: -1.051 local terms energy: -106.902842 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -26.311 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: 8 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -311.045831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.045831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.045831 (E_RNA) where: Base-Base interactions energy: -212.927 where: short stacking energy: -81.448 Base-Backbone interact. energy: -1.422 local terms energy: -96.696860 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -278.639262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.639262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.639262 (E_RNA) where: Base-Base interactions energy: -195.409 where: short stacking energy: -82.041 Base-Backbone interact. energy: 5.230 local terms energy: -90.249869 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -267.804944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.804944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.804944 (E_RNA) where: Base-Base interactions energy: -192.036 where: short stacking energy: -76.024 Base-Backbone interact. energy: -0.350 local terms energy: -75.664913 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -13.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -248.804738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.804738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.804738 (E_RNA) where: Base-Base interactions energy: -177.765 where: short stacking energy: -80.663 Base-Backbone interact. energy: -0.114 local terms energy: -70.925826 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -229.696988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.696988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.696988 (E_RNA) where: Base-Base interactions energy: -156.447 where: short stacking energy: -66.183 Base-Backbone interact. energy: -0.477 local terms energy: -72.772245 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -11.139 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: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -244.175083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.175083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.175083 (E_RNA) where: Base-Base interactions energy: -171.514 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.198 local terms energy: -72.463054 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -14.872 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: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -419.584040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.584040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.584040 (E_RNA) where: Base-Base interactions energy: -312.576 where: short stacking energy: -117.746 Base-Backbone interact. energy: -0.002 local terms energy: -107.005870 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -347.123691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.123691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.123691 (E_RNA) where: Base-Base interactions energy: -249.434 where: short stacking energy: -105.734 Base-Backbone interact. energy: -0.625 local terms energy: -97.064689 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -318.513032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.513032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.513032 (E_RNA) where: Base-Base interactions energy: -228.137 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.367 local terms energy: -90.009672 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -284.649394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.649394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.649394 (E_RNA) where: Base-Base interactions energy: -196.807 where: short stacking energy: -77.957 Base-Backbone interact. energy: -0.235 local terms energy: -87.607867 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -17.249 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: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -282.786812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.786812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.786812 (E_RNA) where: Base-Base interactions energy: -205.096 where: short stacking energy: -88.020 Base-Backbone interact. energy: -0.673 local terms energy: -77.018524 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -19.868 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: 6 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -230.975492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.975492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.975492 (E_RNA) where: Base-Base interactions energy: -163.775 where: short stacking energy: -65.721 Base-Backbone interact. energy: -0.278 local terms energy: -66.922219 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -12.131 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: 1 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -261.340040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.340040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.340040 (E_RNA) where: Base-Base interactions energy: -176.274 where: short stacking energy: -81.935 Base-Backbone interact. energy: -0.657 local terms energy: -84.421189 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -238.039729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.039729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.039729 (E_RNA) where: Base-Base interactions energy: -165.233 where: short stacking energy: -57.354 Base-Backbone interact. energy: -0.366 local terms energy: -72.440053 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -8.577 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: 402 Temperature: 0.900000 Total energy: -425.559401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.559401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.559401 (E_RNA) where: Base-Base interactions energy: -319.624 where: short stacking energy: -118.147 Base-Backbone interact. energy: -0.082 local terms energy: -105.853617 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -30.579 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: 3 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -343.612156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.612156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.612156 (E_RNA) where: Base-Base interactions energy: -238.511 where: short stacking energy: -95.126 Base-Backbone interact. energy: -1.121 local terms energy: -103.980442 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -27.138 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: 8 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -304.569667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.569667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.569667 (E_RNA) where: Base-Base interactions energy: -215.086 where: short stacking energy: -85.571 Base-Backbone interact. energy: -0.748 local terms energy: -88.735982 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -282.439248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.439248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.439248 (E_RNA) where: Base-Base interactions energy: -205.520 where: short stacking energy: -80.787 Base-Backbone interact. energy: -0.104 local terms energy: -76.815065 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -15.464 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: 6 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -238.136359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.136359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.136359 (E_RNA) where: Base-Base interactions energy: -162.666 where: short stacking energy: -67.911 Base-Backbone interact. energy: -0.065 local terms energy: -75.911903 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -295.680235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.680235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.680235 (E_RNA) where: Base-Base interactions energy: -216.031 where: short stacking energy: -84.708 Base-Backbone interact. energy: -0.320 local terms energy: -79.328773 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -15.601 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -213.571615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.571615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.571615 (E_RNA) where: Base-Base interactions energy: -141.957 where: short stacking energy: -62.490 Base-Backbone interact. energy: -0.196 local terms energy: -71.419321 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -202.862078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.862078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.862078 (E_RNA) where: Base-Base interactions energy: -148.032 where: short stacking energy: -62.529 Base-Backbone interact. energy: -0.517 local terms energy: -54.312470 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -9.742 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -422.793453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.793453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.793453 (E_RNA) where: Base-Base interactions energy: -319.500 where: short stacking energy: -118.707 Base-Backbone interact. energy: -0.001 local terms energy: -103.292855 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -348.295159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.295159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.295159 (E_RNA) where: Base-Base interactions energy: -244.552 where: short stacking energy: -100.205 Base-Backbone interact. energy: -1.042 local terms energy: -102.700746 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -299.872578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.872578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.872578 (E_RNA) where: Base-Base interactions energy: -206.965 where: short stacking energy: -77.610 Base-Backbone interact. energy: 0.765 local terms energy: -93.672615 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -18.029 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: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -284.936119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.936119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.936119 (E_RNA) where: Base-Base interactions energy: -202.945 where: short stacking energy: -68.956 Base-Backbone interact. energy: -0.998 local terms energy: -80.994030 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -13.779 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -240.248681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.248681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.248681 (E_RNA) where: Base-Base interactions energy: -159.933 where: short stacking energy: -60.772 Base-Backbone interact. energy: -0.395 local terms energy: -79.919990 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -8.196 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: 4 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -299.140723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.140723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.140723 (E_RNA) where: Base-Base interactions energy: -212.368 where: short stacking energy: -85.541 Base-Backbone interact. energy: -0.574 local terms energy: -86.453045 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -218.825393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.825393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.825393 (E_RNA) where: Base-Base interactions energy: -142.336 where: short stacking energy: -49.640 Base-Backbone interact. energy: -0.736 local terms energy: -75.754062 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -212.469196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.469196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.469196 (E_RNA) where: Base-Base interactions energy: -144.652 where: short stacking energy: -64.991 Base-Backbone interact. energy: -0.225 local terms energy: -67.591896 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -11.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -423.574633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.574633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.574633 (E_RNA) where: Base-Base interactions energy: -320.442 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.001 local terms energy: -103.131012 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -342.043876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.043876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.043876 (E_RNA) where: Base-Base interactions energy: -243.755 where: short stacking energy: -100.955 Base-Backbone interact. energy: -0.552 local terms energy: -97.737291 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -297.131254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.131254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.131254 (E_RNA) where: Base-Base interactions energy: -216.981 where: short stacking energy: -84.599 Base-Backbone interact. energy: 3.539 local terms energy: -83.689550 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -290.861253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.861253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.861253 (E_RNA) where: Base-Base interactions energy: -220.758 where: short stacking energy: -79.264 Base-Backbone interact. energy: -0.275 local terms energy: -69.827585 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -17.769 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: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -279.254686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.254686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.254686 (E_RNA) where: Base-Base interactions energy: -200.283 where: short stacking energy: -80.507 Base-Backbone interact. energy: -0.117 local terms energy: -78.854929 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -223.074950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.074950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.074950 (E_RNA) where: Base-Base interactions energy: -150.720 where: short stacking energy: -61.292 Base-Backbone interact. energy: -1.569 local terms energy: -70.786621 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -206.757482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.757482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.757482 (E_RNA) where: Base-Base interactions energy: -134.904 where: short stacking energy: -51.817 Base-Backbone interact. energy: -0.005 local terms energy: -71.848591 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -244.721899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.721899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.721899 (E_RNA) where: Base-Base interactions energy: -172.144 where: short stacking energy: -70.743 Base-Backbone interact. energy: -0.465 local terms energy: -72.112674 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -420.394447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.394447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.394447 (E_RNA) where: Base-Base interactions energy: -312.918 where: short stacking energy: -115.550 Base-Backbone interact. energy: -0.001 local terms energy: -107.475449 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -320.105211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.105211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.105211 (E_RNA) where: Base-Base interactions energy: -233.215 where: short stacking energy: -90.069 Base-Backbone interact. energy: 4.406 local terms energy: -91.296315 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -323.801080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.801080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.801080 (E_RNA) where: Base-Base interactions energy: -234.177 where: short stacking energy: -89.348 Base-Backbone interact. energy: -0.362 local terms energy: -89.262266 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -20.319 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: 4 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -274.518082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.518082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.518082 (E_RNA) where: Base-Base interactions energy: -198.503 where: short stacking energy: -90.121 Base-Backbone interact. energy: -0.144 local terms energy: -76.112424 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -8.977 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -16.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -277.653337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.653337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.653337 (E_RNA) where: Base-Base interactions energy: -210.677 where: short stacking energy: -74.733 Base-Backbone interact. energy: -0.216 local terms energy: -66.759673 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -3.121 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -226.552567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.552567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.552567 (E_RNA) where: Base-Base interactions energy: -148.576 where: short stacking energy: -64.857 Base-Backbone interact. energy: -0.377 local terms energy: -77.599664 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -167.978177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.978177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.978177 (E_RNA) where: Base-Base interactions energy: -107.673 where: short stacking energy: -42.646 Base-Backbone interact. energy: -0.357 local terms energy: -59.947523 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -231.668064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.668064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.668064 (E_RNA) where: Base-Base interactions energy: -171.686 where: short stacking energy: -66.066 Base-Backbone interact. energy: -0.124 local terms energy: -59.858232 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -13.803 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: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -418.729615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.729615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.729615 (E_RNA) where: Base-Base interactions energy: -314.060 where: short stacking energy: -119.690 Base-Backbone interact. energy: -0.122 local terms energy: -104.546847 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -313.200833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.200833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.200833 (E_RNA) where: Base-Base interactions energy: -237.032 where: short stacking energy: -89.530 Base-Backbone interact. energy: 5.177 local terms energy: -81.346430 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -13.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -325.891395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.891395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.891395 (E_RNA) where: Base-Base interactions energy: -231.002 where: short stacking energy: -92.095 Base-Backbone interact. energy: -0.529 local terms energy: -94.360553 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -273.723643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.723643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.723643 (E_RNA) where: Base-Base interactions energy: -196.226 where: short stacking energy: -80.192 Base-Backbone interact. energy: 0.085 local terms energy: -77.582808 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -288.599650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.599650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.599650 (E_RNA) where: Base-Base interactions energy: -202.370 where: short stacking energy: -74.257 Base-Backbone interact. energy: -0.144 local terms energy: -86.085822 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -17.921 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: 406 Temperature: 1.221429 Total energy: -239.360496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.360496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.360496 (E_RNA) where: Base-Base interactions energy: -154.249 where: short stacking energy: -59.363 Base-Backbone interact. energy: -0.112 local terms energy: -84.998924 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -214.268592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.268592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.268592 (E_RNA) where: Base-Base interactions energy: -140.345 where: short stacking energy: -54.843 Base-Backbone interact. energy: -0.135 local terms energy: -73.788261 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -13.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -153.623052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.623052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.623052 (E_RNA) where: Base-Base interactions energy: -96.875 where: short stacking energy: -50.296 Base-Backbone interact. energy: -0.606 local terms energy: -56.413634 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -3.950 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -421.179681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.179681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.179681 (E_RNA) where: Base-Base interactions energy: -313.377 where: short stacking energy: -121.753 Base-Backbone interact. energy: -0.334 local terms energy: -107.468696 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -33.664 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: 3 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -331.691105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.691105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.691105 (E_RNA) where: Base-Base interactions energy: -233.420 where: short stacking energy: -86.018 Base-Backbone interact. energy: -0.518 local terms energy: -97.752840 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -309.780008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.780008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.780008 (E_RNA) where: Base-Base interactions energy: -225.925 where: short stacking energy: -85.918 Base-Backbone interact. energy: 5.382 local terms energy: -89.237145 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -276.976901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.976901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.976901 (E_RNA) where: Base-Base interactions energy: -194.987 where: short stacking energy: -79.348 Base-Backbone interact. energy: -0.751 local terms energy: -82.328273 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -282.181756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.181756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.181756 (E_RNA) where: Base-Base interactions energy: -215.484 where: short stacking energy: -75.856 Base-Backbone interact. energy: -0.091 local terms energy: -66.607029 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -17.909 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: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -247.908263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.908263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.908263 (E_RNA) where: Base-Base interactions energy: -164.283 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.170 local terms energy: -83.455155 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -211.139644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.139644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.139644 (E_RNA) where: Base-Base interactions energy: -140.244 where: short stacking energy: -56.141 Base-Backbone interact. energy: -1.025 local terms energy: -69.870748 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -8.038 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -166.389254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.389254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.389254 (E_RNA) where: Base-Base interactions energy: -105.963 where: short stacking energy: -42.976 Base-Backbone interact. energy: -0.232 local terms energy: -60.193929 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -423.483896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.483896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.483896 (E_RNA) where: Base-Base interactions energy: -315.126 where: short stacking energy: -121.591 Base-Backbone interact. energy: -0.041 local terms energy: -108.316174 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -15.685 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: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -326.044659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.044659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.044659 (E_RNA) where: Base-Base interactions energy: -233.278 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.579 local terms energy: -92.187079 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -300.256817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.256817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.256817 (E_RNA) where: Base-Base interactions energy: -225.631 where: short stacking energy: -81.454 Base-Backbone interact. energy: 5.193 local terms energy: -79.818552 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -17.459 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: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -272.980259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.980259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.980259 (E_RNA) where: Base-Base interactions energy: -189.007 where: short stacking energy: -75.207 Base-Backbone interact. energy: -0.154 local terms energy: -84.251865 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -262.019530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.019530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.019530 (E_RNA) where: Base-Base interactions energy: -186.065 where: short stacking energy: -71.767 Base-Backbone interact. energy: -0.871 local terms energy: -77.059940 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -263.303358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.303358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.303358 (E_RNA) where: Base-Base interactions energy: -199.137 where: short stacking energy: -75.920 Base-Backbone interact. energy: 1.056 local terms energy: -65.221829 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -3.724 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -170.878758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.878758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.878758 (E_RNA) where: Base-Base interactions energy: -104.363 where: short stacking energy: -45.703 Base-Backbone interact. energy: -0.473 local terms energy: -66.042705 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -214.534665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.534665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.534665 (E_RNA) where: Base-Base interactions energy: -146.761 where: short stacking energy: -71.931 Base-Backbone interact. energy: -0.097 local terms energy: -67.676255 where: bonds (distance) C4'-P energy: -10.047 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -13.559 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -428.688796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.688796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.688796 (E_RNA) where: Base-Base interactions energy: -318.392 where: short stacking energy: -121.620 Base-Backbone interact. energy: -0.003 local terms energy: -110.294443 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -31.837 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: 3 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -320.972778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.972778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.972778 (E_RNA) where: Base-Base interactions energy: -231.379 where: short stacking energy: -89.651 Base-Backbone interact. energy: -0.463 local terms energy: -89.131194 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -291.227630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.227630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.227630 (E_RNA) where: Base-Base interactions energy: -219.042 where: short stacking energy: -85.106 Base-Backbone interact. energy: 6.497 local terms energy: -78.682894 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -270.007593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.007593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.007593 (E_RNA) where: Base-Base interactions energy: -191.271 where: short stacking energy: -78.432 Base-Backbone interact. energy: -0.115 local terms energy: -78.620944 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -249.022899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.022899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.022899 (E_RNA) where: Base-Base interactions energy: -161.613 where: short stacking energy: -67.858 Base-Backbone interact. energy: 0.347 local terms energy: -87.757475 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -15.304 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: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -271.762535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.762535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.762535 (E_RNA) where: Base-Base interactions energy: -204.886 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.373 local terms energy: -66.503366 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -14.720 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: 1 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -162.168921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.168921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.168921 (E_RNA) where: Base-Base interactions energy: -89.104 where: short stacking energy: -42.998 Base-Backbone interact. energy: -0.263 local terms energy: -72.801698 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: 0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -215.047716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.047716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.047716 (E_RNA) where: Base-Base interactions energy: -143.378 where: short stacking energy: -57.834 Base-Backbone interact. energy: -0.412 local terms energy: -71.258008 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -9.394 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -12.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -421.176127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.176127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.176127 (E_RNA) where: Base-Base interactions energy: -313.861 where: short stacking energy: -117.912 Base-Backbone interact. energy: -0.310 local terms energy: -107.005863 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -327.945644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.945644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.945644 (E_RNA) where: Base-Base interactions energy: -239.491 where: short stacking energy: -91.521 Base-Backbone interact. energy: -0.527 local terms energy: -87.927555 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -20.793 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: 8 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -303.791265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.791265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.791265 (E_RNA) where: Base-Base interactions energy: -223.835 where: short stacking energy: -87.131 Base-Backbone interact. energy: 5.200 local terms energy: -85.156732 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -268.633544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.633544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.633544 (E_RNA) where: Base-Base interactions energy: -191.780 where: short stacking energy: -70.573 Base-Backbone interact. energy: -0.268 local terms energy: -76.585490 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -256.700421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.700421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.700421 (E_RNA) where: Base-Base interactions energy: -188.367 where: short stacking energy: -73.786 Base-Backbone interact. energy: -0.527 local terms energy: -68.152631 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -255.619446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.619446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.619446 (E_RNA) where: Base-Base interactions energy: -170.171 where: short stacking energy: -80.462 Base-Backbone interact. energy: -0.135 local terms energy: -85.313327 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -162.722207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.722207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.722207 (E_RNA) where: Base-Base interactions energy: -97.465 where: short stacking energy: -46.047 Base-Backbone interact. energy: -0.784 local terms energy: -64.831861 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -205.261694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.261694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.261694 (E_RNA) where: Base-Base interactions energy: -142.081 where: short stacking energy: -57.838 Base-Backbone interact. energy: -0.275 local terms energy: -64.540012 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -423.526543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.526543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.526543 (E_RNA) where: Base-Base interactions energy: -318.589 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.025 local terms energy: -104.912962 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -31.207 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: 3 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -323.537586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.537586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.537586 (E_RNA) where: Base-Base interactions energy: -232.203 where: short stacking energy: -87.329 Base-Backbone interact. energy: 0.631 local terms energy: -91.965618 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -301.165899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.165899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.165899 (E_RNA) where: Base-Base interactions energy: -213.013 where: short stacking energy: -77.685 Base-Backbone interact. energy: 4.738 local terms energy: -92.890085 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -17.846 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: 2 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -261.786869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.786869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.786869 (E_RNA) where: Base-Base interactions energy: -184.107 where: short stacking energy: -71.341 Base-Backbone interact. energy: -0.350 local terms energy: -77.330635 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -261.652974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.652974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.652974 (E_RNA) where: Base-Base interactions energy: -181.857 where: short stacking energy: -73.924 Base-Backbone interact. energy: 1.006 local terms energy: -80.802243 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -250.964522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.964522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.964522 (E_RNA) where: Base-Base interactions energy: -171.147 where: short stacking energy: -63.123 Base-Backbone interact. energy: -0.148 local terms energy: -79.669783 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -152.030892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.030892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.030892 (E_RNA) where: Base-Base interactions energy: -95.761 where: short stacking energy: -48.243 Base-Backbone interact. energy: -0.052 local terms energy: -56.412476 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: 0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -206.154892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.154892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.154892 (E_RNA) where: Base-Base interactions energy: -137.281 where: short stacking energy: -58.026 Base-Backbone interact. energy: -0.144 local terms energy: -68.729568 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -8.256 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -429.449016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.449016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.449016 (E_RNA) where: Base-Base interactions energy: -318.445 where: short stacking energy: -122.158 Base-Backbone interact. energy: -0.008 local terms energy: -110.996770 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -348.799363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.799363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.799363 (E_RNA) where: Base-Base interactions energy: -254.125 where: short stacking energy: -93.068 Base-Backbone interact. energy: -0.136 local terms energy: -94.538678 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -267.708328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.708328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.708328 (E_RNA) where: Base-Base interactions energy: -187.250 where: short stacking energy: -71.329 Base-Backbone interact. energy: -0.166 local terms energy: -81.707875 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -10.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -298.428394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.428394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.428394 (E_RNA) where: Base-Base interactions energy: -209.947 where: short stacking energy: -84.075 Base-Backbone interact. energy: 5.120 local terms energy: -93.601121 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -18.577 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: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -261.859320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.859320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.859320 (E_RNA) where: Base-Base interactions energy: -195.001 where: short stacking energy: -76.712 Base-Backbone interact. energy: -0.086 local terms energy: -69.044443 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -252.958686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.958686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.958686 (E_RNA) where: Base-Base interactions energy: -175.385 where: short stacking energy: -80.258 Base-Backbone interact. energy: -0.958 local terms energy: -76.615692 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -14.667 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: 5 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -218.678345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.678345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.678345 (E_RNA) where: Base-Base interactions energy: -140.817 where: short stacking energy: -58.881 Base-Backbone interact. energy: 2.114 local terms energy: -79.974787 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -5.741 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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -150.271967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.271967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.271967 (E_RNA) where: Base-Base interactions energy: -95.538 where: short stacking energy: -44.703 Base-Backbone interact. energy: -0.370 local terms energy: -54.363889 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -11.515 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -4.064 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -423.503318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.503318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.503318 (E_RNA) where: Base-Base interactions energy: -316.675 where: short stacking energy: -118.843 Base-Backbone interact. energy: -0.001 local terms energy: -106.826702 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -341.678969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.678969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.678969 (E_RNA) where: Base-Base interactions energy: -251.198 where: short stacking energy: -94.347 Base-Backbone interact. energy: -0.484 local terms energy: -89.997356 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -19.491 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: 2 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -262.154967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.154967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.154967 (E_RNA) where: Base-Base interactions energy: -189.067 where: short stacking energy: -63.381 Base-Backbone interact. energy: -1.204 local terms energy: -71.884078 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -302.059093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.059093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.059093 (E_RNA) where: Base-Base interactions energy: -222.926 where: short stacking energy: -89.653 Base-Backbone interact. energy: 4.728 local terms energy: -83.860606 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -13.225 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: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -282.758618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.758618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.758618 (E_RNA) where: Base-Base interactions energy: -200.892 where: short stacking energy: -80.862 Base-Backbone interact. energy: -0.305 local terms energy: -81.795501 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -238.431951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.431951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.431951 (E_RNA) where: Base-Base interactions energy: -167.264 where: short stacking energy: -65.922 Base-Backbone interact. energy: 1.694 local terms energy: -72.862164 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -10.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -214.335918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.335918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.335918 (E_RNA) where: Base-Base interactions energy: -145.707 where: short stacking energy: -64.096 Base-Backbone interact. energy: -0.267 local terms energy: -68.361145 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -158.409141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.409141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.409141 (E_RNA) where: Base-Base interactions energy: -96.775 where: short stacking energy: -44.865 Base-Backbone interact. energy: -0.592 local terms energy: -61.998663 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: 2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -425.599909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.599909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.599909 (E_RNA) where: Base-Base interactions energy: -314.567 where: short stacking energy: -118.215 Base-Backbone interact. energy: -0.002 local terms energy: -111.030332 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -32.334 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: 414 Temperature: 0.964286 Total energy: -327.138011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.138011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.138011 (E_RNA) where: Base-Base interactions energy: -240.017 where: short stacking energy: -94.656 Base-Backbone interact. energy: -0.148 local terms energy: -86.973241 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -21.277 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: 8 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -286.766783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.766783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.766783 (E_RNA) where: Base-Base interactions energy: -213.954 where: short stacking energy: -81.838 Base-Backbone interact. energy: 5.282 local terms energy: -78.095203 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -18.564 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: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -274.450662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.450662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.450662 (E_RNA) where: Base-Base interactions energy: -196.399 where: short stacking energy: -81.193 Base-Backbone interact. energy: -0.534 local terms energy: -77.517482 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -296.010314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.010314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.010314 (E_RNA) where: Base-Base interactions energy: -210.551 where: short stacking energy: -83.326 Base-Backbone interact. energy: 0.978 local terms energy: -86.454395 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -250.782899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.782899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.782899 (E_RNA) where: Base-Base interactions energy: -176.047 where: short stacking energy: -82.490 Base-Backbone interact. energy: -0.142 local terms energy: -74.594314 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -218.839214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.839214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.839214 (E_RNA) where: Base-Base interactions energy: -139.232 where: short stacking energy: -53.419 Base-Backbone interact. energy: -0.229 local terms energy: -79.378214 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -171.399828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.399828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.399828 (E_RNA) where: Base-Base interactions energy: -103.787 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.481 local terms energy: -67.547434 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -422.343145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.343145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.343145 (E_RNA) where: Base-Base interactions energy: -312.303 where: short stacking energy: -117.139 Base-Backbone interact. energy: -0.576 local terms energy: -109.464917 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -328.168856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.168856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.168856 (E_RNA) where: Base-Base interactions energy: -233.411 where: short stacking energy: -97.969 Base-Backbone interact. energy: -0.209 local terms energy: -94.549809 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -21.683 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: 415 Temperature: 1.028571 Total energy: -293.693856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.693856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.693856 (E_RNA) where: Base-Base interactions energy: -215.100 where: short stacking energy: -88.058 Base-Backbone interact. energy: 6.166 local terms energy: -84.759794 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -302.733177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.733177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.733177 (E_RNA) where: Base-Base interactions energy: -222.857 where: short stacking energy: -90.187 Base-Backbone interact. energy: -0.346 local terms energy: -79.530244 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -14.428 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: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -268.736343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.736343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.736343 (E_RNA) where: Base-Base interactions energy: -190.136 where: short stacking energy: -73.605 Base-Backbone interact. energy: -1.170 local terms energy: -77.663111 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -220.196426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.196426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.196426 (E_RNA) where: Base-Base interactions energy: -153.710 where: short stacking energy: -66.589 Base-Backbone interact. energy: 0.112 local terms energy: -67.835650 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -237.884429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.884429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.884429 (E_RNA) where: Base-Base interactions energy: -162.237 where: short stacking energy: -57.404 Base-Backbone interact. energy: -0.067 local terms energy: -75.580739 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -180.691074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.691074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.691074 (E_RNA) where: Base-Base interactions energy: -111.618 where: short stacking energy: -49.514 Base-Backbone interact. energy: -0.710 local terms energy: -68.362857 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -5.357 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -431.989799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.989799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.989799 (E_RNA) where: Base-Base interactions energy: -320.348 where: short stacking energy: -124.032 Base-Backbone interact. energy: -0.797 local terms energy: -110.844212 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -323.451271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.451271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.451271 (E_RNA) where: Base-Base interactions energy: -228.190 where: short stacking energy: -93.380 Base-Backbone interact. energy: -0.010 local terms energy: -95.250930 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -21.960 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: 4 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -290.088922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.088922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.088922 (E_RNA) where: Base-Base interactions energy: -207.965 where: short stacking energy: -90.507 Base-Backbone interact. energy: -0.360 local terms energy: -81.889777 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -288.247820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.247820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.247820 (E_RNA) where: Base-Base interactions energy: -213.839 where: short stacking energy: -79.302 Base-Backbone interact. energy: 4.199 local terms energy: -78.607845 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -224.268779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.268779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.268779 (E_RNA) where: Base-Base interactions energy: -149.091 where: short stacking energy: -60.291 Base-Backbone interact. energy: -0.163 local terms energy: -75.014489 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -273.113295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.113295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.113295 (E_RNA) where: Base-Base interactions energy: -202.871 where: short stacking energy: -67.385 Base-Backbone interact. energy: -0.780 local terms energy: -69.462768 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -14.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -229.760051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.760051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.760051 (E_RNA) where: Base-Base interactions energy: -153.927 where: short stacking energy: -70.294 Base-Backbone interact. energy: 0.749 local terms energy: -76.581712 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -15.170 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -165.856645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.856645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.856645 (E_RNA) where: Base-Base interactions energy: -109.802 where: short stacking energy: -45.514 Base-Backbone interact. energy: -0.416 local terms energy: -55.637989 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -3.743 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: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -430.539967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.539967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.539967 (E_RNA) where: Base-Base interactions energy: -321.713 where: short stacking energy: -120.901 Base-Backbone interact. energy: -0.011 local terms energy: -108.815311 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -302.679437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.679437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.679437 (E_RNA) where: Base-Base interactions energy: -214.502 where: short stacking energy: -86.853 Base-Backbone interact. energy: -0.128 local terms energy: -88.049767 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -323.359811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.359811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.359811 (E_RNA) where: Base-Base interactions energy: -236.854 where: short stacking energy: -92.101 Base-Backbone interact. energy: -0.211 local terms energy: -86.295394 where: bonds (distance) C4'-P energy: -7.553 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -289.037786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.037786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.037786 (E_RNA) where: Base-Base interactions energy: -209.523 where: short stacking energy: -72.634 Base-Backbone interact. energy: 5.331 local terms energy: -84.845268 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -17.764 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: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -221.761543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.761543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.761543 (E_RNA) where: Base-Base interactions energy: -143.772 where: short stacking energy: -66.624 Base-Backbone interact. energy: -0.709 local terms energy: -77.280616 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -282.527916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.527916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.527916 (E_RNA) where: Base-Base interactions energy: -203.036 where: short stacking energy: -73.422 Base-Backbone interact. energy: -0.396 local terms energy: -79.920191 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -3.022 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -234.603816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.603816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.603816 (E_RNA) where: Base-Base interactions energy: -162.113 where: short stacking energy: -71.980 Base-Backbone interact. energy: -0.127 local terms energy: -72.363975 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -177.892689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.892689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.892689 (E_RNA) where: Base-Base interactions energy: -115.584 where: short stacking energy: -47.643 Base-Backbone interact. energy: -0.511 local terms energy: -61.798042 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -419.580512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.580512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.580512 (E_RNA) where: Base-Base interactions energy: -317.579 where: short stacking energy: -120.240 Base-Backbone interact. energy: -0.058 local terms energy: -101.943631 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -301.498048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.498048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.498048 (E_RNA) where: Base-Base interactions energy: -209.271 where: short stacking energy: -82.748 Base-Backbone interact. energy: -0.760 local terms energy: -91.467228 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -325.954068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.954068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.954068 (E_RNA) where: Base-Base interactions energy: -238.871 where: short stacking energy: -93.057 Base-Backbone interact. energy: -0.708 local terms energy: -86.375795 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -20.757 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: 8 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -294.437103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.437103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.437103 (E_RNA) where: Base-Base interactions energy: -215.686 where: short stacking energy: -86.181 Base-Backbone interact. energy: 4.964 local terms energy: -83.714944 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -289.732453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.732453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.732453 (E_RNA) where: Base-Base interactions energy: -207.373 where: short stacking energy: -74.461 Base-Backbone interact. energy: -0.534 local terms energy: -81.825492 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -213.698254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.698254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.698254 (E_RNA) where: Base-Base interactions energy: -135.043 where: short stacking energy: -62.918 Base-Backbone interact. energy: -0.211 local terms energy: -78.443727 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -11.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -248.019816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.019816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.019816 (E_RNA) where: Base-Base interactions energy: -163.243 where: short stacking energy: -69.911 Base-Backbone interact. energy: -0.058 local terms energy: -85.002946 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -183.571166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.571166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.571166 (E_RNA) where: Base-Base interactions energy: -118.194 where: short stacking energy: -51.364 Base-Backbone interact. energy: 0.219 local terms energy: -65.670766 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -6.905 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: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -421.499456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.499456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.499456 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.397 local terms energy: -105.233446 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -329.487252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.487252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.487252 (E_RNA) where: Base-Base interactions energy: -241.790 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.105 local terms energy: -87.591726 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -20.728 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: 4 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -302.543451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.543451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.543451 (E_RNA) where: Base-Base interactions energy: -211.343 where: short stacking energy: -89.956 Base-Backbone interact. energy: 0.534 local terms energy: -92.367143 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -289.276630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.276630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.276630 (E_RNA) where: Base-Base interactions energy: -214.626 where: short stacking energy: -77.779 Base-Backbone interact. energy: -0.431 local terms energy: -74.232169 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -301.894182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.894182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.894182 (E_RNA) where: Base-Base interactions energy: -233.142 where: short stacking energy: -86.115 Base-Backbone interact. energy: 5.165 local terms energy: -73.917228 where: bonds (distance) C4'-P energy: -9.699 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -16.850 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: 6 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -230.056526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.056526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.056526 (E_RNA) where: Base-Base interactions energy: -167.758 where: short stacking energy: -60.613 Base-Backbone interact. energy: -0.189 local terms energy: -62.975443 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -209.395651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.395651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.395651 (E_RNA) where: Base-Base interactions energy: -140.809 where: short stacking energy: -61.432 Base-Backbone interact. energy: -0.768 local terms energy: -67.818912 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -177.217891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.217891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.217891 (E_RNA) where: Base-Base interactions energy: -106.159 where: short stacking energy: -43.025 Base-Backbone interact. energy: -0.133 local terms energy: -70.926341 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -423.829875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.829875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.829875 (E_RNA) where: Base-Base interactions energy: -322.487 where: short stacking energy: -121.498 Base-Backbone interact. energy: -0.389 local terms energy: -100.953554 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -331.288619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.288619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.288619 (E_RNA) where: Base-Base interactions energy: -239.792 where: short stacking energy: -92.635 Base-Backbone interact. energy: -1.384 local terms energy: -90.112549 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -325.911210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.911210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.911210 (E_RNA) where: Base-Base interactions energy: -235.053 where: short stacking energy: -104.809 Base-Backbone interact. energy: -0.661 local terms energy: -90.930999 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -286.952604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.952604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.952604 (E_RNA) where: Base-Base interactions energy: -208.027 where: short stacking energy: -83.505 Base-Backbone interact. energy: -0.352 local terms energy: -79.106186 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -300.314677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.314677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.314677 (E_RNA) where: Base-Base interactions energy: -222.967 where: short stacking energy: -78.761 Base-Backbone interact. energy: 5.086 local terms energy: -82.433510 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -244.729061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.729061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.729061 (E_RNA) where: Base-Base interactions energy: -159.278 where: short stacking energy: -70.021 Base-Backbone interact. energy: -0.247 local terms energy: -85.203881 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -212.179011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.179011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.179011 (E_RNA) where: Base-Base interactions energy: -144.881 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.398 local terms energy: -66.899486 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -10.717 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: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -165.954419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.954419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.954419 (E_RNA) where: Base-Base interactions energy: -101.707 where: short stacking energy: -36.957 Base-Backbone interact. energy: -0.337 local terms energy: -63.910459 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -425.282783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.282783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.282783 (E_RNA) where: Base-Base interactions energy: -317.799 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.124 local terms energy: -107.359600 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -31.965 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: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -338.308614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.308614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.308614 (E_RNA) where: Base-Base interactions energy: -242.407 where: short stacking energy: -92.393 Base-Backbone interact. energy: -1.264 local terms energy: -94.637908 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -307.657467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.657467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.657467 (E_RNA) where: Base-Base interactions energy: -219.863 where: short stacking energy: -93.428 Base-Backbone interact. energy: -1.267 local terms energy: -88.968607 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -315.674007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.674007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.674007 (E_RNA) where: Base-Base interactions energy: -234.927 where: short stacking energy: -88.087 Base-Backbone interact. energy: 5.430 local terms energy: -86.176577 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -12.101 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: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -285.609250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.609250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.609250 (E_RNA) where: Base-Base interactions energy: -198.801 where: short stacking energy: -81.567 Base-Backbone interact. energy: -0.406 local terms energy: -86.402570 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -207.637693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.637693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.637693 (E_RNA) where: Base-Base interactions energy: -144.061 where: short stacking energy: -60.586 Base-Backbone interact. energy: -0.199 local terms energy: -63.377886 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -9.330 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -241.922564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.922564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.922564 (E_RNA) where: Base-Base interactions energy: -153.640 where: short stacking energy: -67.145 Base-Backbone interact. energy: 2.095 local terms energy: -90.377893 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -16.395 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: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -180.131873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.131873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.131873 (E_RNA) where: Base-Base interactions energy: -116.855 where: short stacking energy: -43.143 Base-Backbone interact. energy: -1.982 local terms energy: -61.294465 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -426.345392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.345392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.345392 (E_RNA) where: Base-Base interactions energy: -312.451 where: short stacking energy: -119.083 Base-Backbone interact. energy: -0.002 local terms energy: -113.891716 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -15.190 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -329.053514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.053514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.053514 (E_RNA) where: Base-Base interactions energy: -234.491 where: short stacking energy: -93.912 Base-Backbone interact. energy: 0.326 local terms energy: -94.888927 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -22.493 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: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -300.321417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.321417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.321417 (E_RNA) where: Base-Base interactions energy: -211.664 where: short stacking energy: -82.592 Base-Backbone interact. energy: -0.604 local terms energy: -88.065620 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -315.360870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.360870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.360870 (E_RNA) where: Base-Base interactions energy: -234.846 where: short stacking energy: -89.667 Base-Backbone interact. energy: 6.433 local terms energy: -86.947517 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -16.992 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: 2 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -293.482835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.482835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.482835 (E_RNA) where: Base-Base interactions energy: -207.137 where: short stacking energy: -73.645 Base-Backbone interact. energy: 0.143 local terms energy: -86.488188 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -222.644532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.644532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.644532 (E_RNA) where: Base-Base interactions energy: -153.491 where: short stacking energy: -61.573 Base-Backbone interact. energy: -1.164 local terms energy: -67.989564 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -12.272 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: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -262.434951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.434951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.434951 (E_RNA) where: Base-Base interactions energy: -182.361 where: short stacking energy: -80.498 Base-Backbone interact. energy: -0.634 local terms energy: -79.440158 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -172.886978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.886978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.886978 (E_RNA) where: Base-Base interactions energy: -118.511 where: short stacking energy: -53.283 Base-Backbone interact. energy: -0.292 local terms energy: -54.083241 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -7.793 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -433.265451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.265451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.265451 (E_RNA) where: Base-Base interactions energy: -320.904 where: short stacking energy: -119.555 Base-Backbone interact. energy: -0.125 local terms energy: -112.236689 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -31.296 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: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -326.252214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.252214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.252214 (E_RNA) where: Base-Base interactions energy: -236.011 where: short stacking energy: -89.182 Base-Backbone interact. energy: -0.729 local terms energy: -89.511492 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -20.240 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: 4 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -301.447069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.447069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.447069 (E_RNA) where: Base-Base interactions energy: -209.441 where: short stacking energy: -82.769 Base-Backbone interact. energy: -1.204 local terms energy: -90.802030 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -295.513588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.513588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.513588 (E_RNA) where: Base-Base interactions energy: -219.956 where: short stacking energy: -88.288 Base-Backbone interact. energy: 5.544 local terms energy: -81.102224 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -296.364929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.364929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.364929 (E_RNA) where: Base-Base interactions energy: -215.798 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.609 local terms energy: -79.957161 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -266.073448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.073448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.073448 (E_RNA) where: Base-Base interactions energy: -188.545 where: short stacking energy: -69.752 Base-Backbone interact. energy: -0.176 local terms energy: -77.352751 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -209.119016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.119016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.119016 (E_RNA) where: Base-Base interactions energy: -137.841 where: short stacking energy: -62.558 Base-Backbone interact. energy: -0.250 local terms energy: -71.028110 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -11.605 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -174.870787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.870787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.870787 (E_RNA) where: Base-Base interactions energy: -110.450 where: short stacking energy: -45.737 Base-Backbone interact. energy: -0.462 local terms energy: -63.958948 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -3.384 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: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -435.784187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.784187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.784187 (E_RNA) where: Base-Base interactions energy: -323.418 where: short stacking energy: -123.930 Base-Backbone interact. energy: -0.408 local terms energy: -111.958496 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -33.727 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: 3 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -323.295310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.295310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.295310 (E_RNA) where: Base-Base interactions energy: -228.119 where: short stacking energy: -90.202 Base-Backbone interact. energy: -0.365 local terms energy: -94.811901 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -310.077467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.077467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.077467 (E_RNA) where: Base-Base interactions energy: -217.225 where: short stacking energy: -84.957 Base-Backbone interact. energy: 5.584 local terms energy: -98.435987 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -288.930620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.930620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.930620 (E_RNA) where: Base-Base interactions energy: -215.504 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.720 local terms energy: -72.707119 where: bonds (distance) C4'-P energy: -8.622 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -291.203004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.203004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.203004 (E_RNA) where: Base-Base interactions energy: -205.218 where: short stacking energy: -78.078 Base-Backbone interact. energy: -1.887 local terms energy: -84.097840 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -21.546 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: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -265.979926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.979926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.979926 (E_RNA) where: Base-Base interactions energy: -176.755 where: short stacking energy: -67.862 Base-Backbone interact. energy: -1.056 local terms energy: -88.169186 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -183.246383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.246383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.246383 (E_RNA) where: Base-Base interactions energy: -121.226 where: short stacking energy: -57.006 Base-Backbone interact. energy: -0.683 local terms energy: -61.613976 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -12.895 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: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -207.151724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.151724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.151724 (E_RNA) where: Base-Base interactions energy: -145.097 where: short stacking energy: -64.733 Base-Backbone interact. energy: -0.142 local terms energy: -62.102318 where: bonds (distance) C4'-P energy: -7.236 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -427.827721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.827721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.827721 (E_RNA) where: Base-Base interactions energy: -314.504 where: short stacking energy: -119.888 Base-Backbone interact. energy: -0.000 local terms energy: -113.323409 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.949 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -332.157077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.157077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.157077 (E_RNA) where: Base-Base interactions energy: -238.453 where: short stacking energy: -92.414 Base-Backbone interact. energy: -0.892 local terms energy: -92.811226 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -20.430 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: 425 Temperature: 1.028571 Total energy: -316.840105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.840105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.840105 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -82.738 Base-Backbone interact. energy: 5.360 local terms energy: -94.449478 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -299.479044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.479044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.479044 (E_RNA) where: Base-Base interactions energy: -225.232 where: short stacking energy: -85.276 Base-Backbone interact. energy: -0.571 local terms energy: -73.676562 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -16.401 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: 4 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -282.291486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.291486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.291486 (E_RNA) where: Base-Base interactions energy: -189.203 where: short stacking energy: -85.089 Base-Backbone interact. energy: -0.278 local terms energy: -92.810516 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -19.267 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: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -257.226661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.226661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.226661 (E_RNA) where: Base-Base interactions energy: -172.927 where: short stacking energy: -76.680 Base-Backbone interact. energy: -0.891 local terms energy: -83.409596 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -174.175089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.175089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.175089 (E_RNA) where: Base-Base interactions energy: -114.467 where: short stacking energy: -43.621 Base-Backbone interact. energy: -0.804 local terms energy: -58.967890 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -211.521461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.521461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.521461 (E_RNA) where: Base-Base interactions energy: -138.592 where: short stacking energy: -58.571 Base-Backbone interact. energy: -0.136 local terms energy: -72.793325 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -12.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -426.982107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.982107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.982107 (E_RNA) where: Base-Base interactions energy: -319.841 where: short stacking energy: -121.113 Base-Backbone interact. energy: -0.002 local terms energy: -107.139478 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -327.533256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.533256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.533256 (E_RNA) where: Base-Base interactions energy: -239.660 where: short stacking energy: -100.014 Base-Backbone interact. energy: -0.483 local terms energy: -87.390449 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -22.061 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: 426 Temperature: 1.028571 Total energy: -320.504736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.504736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.504736 (E_RNA) where: Base-Base interactions energy: -231.248 where: short stacking energy: -83.973 Base-Backbone interact. energy: 6.323 local terms energy: -95.579807 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -292.411290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.411290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.411290 (E_RNA) where: Base-Base interactions energy: -210.306 where: short stacking energy: -79.801 Base-Backbone interact. energy: -1.076 local terms energy: -81.029379 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -17.024 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: 4 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -290.237711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.237711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.237711 (E_RNA) where: Base-Base interactions energy: -206.375 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.327 local terms energy: -83.616957 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -250.265859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.265859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.265859 (E_RNA) where: Base-Base interactions energy: -172.644 where: short stacking energy: -66.992 Base-Backbone interact. energy: -1.751 local terms energy: -75.870925 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -217.661331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.661331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.661331 (E_RNA) where: Base-Base interactions energy: -147.560 where: short stacking energy: -63.417 Base-Backbone interact. energy: 0.330 local terms energy: -70.431656 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -12.139 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -162.716726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.716726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.716726 (E_RNA) where: Base-Base interactions energy: -113.031 where: short stacking energy: -42.463 Base-Backbone interact. energy: -0.698 local terms energy: -48.987635 where: bonds (distance) C4'-P energy: -4.306 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -11.010 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -429.303189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.303189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.303189 (E_RNA) where: Base-Base interactions energy: -319.422 where: short stacking energy: -119.738 Base-Backbone interact. energy: -0.001 local terms energy: -109.880103 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -17.346 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: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -334.159632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.159632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.159632 (E_RNA) where: Base-Base interactions energy: -240.169 where: short stacking energy: -100.880 Base-Backbone interact. energy: -0.260 local terms energy: -93.730702 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -24.121 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: 8 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -305.061784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.061784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.061784 (E_RNA) where: Base-Base interactions energy: -230.485 where: short stacking energy: -87.195 Base-Backbone interact. energy: 6.256 local terms energy: -80.832725 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -14.158 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: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -287.665598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.665598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.665598 (E_RNA) where: Base-Base interactions energy: -212.429 where: short stacking energy: -86.031 Base-Backbone interact. energy: -0.246 local terms energy: -74.990380 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -287.765159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.765159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.765159 (E_RNA) where: Base-Base interactions energy: -212.848 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.440 local terms energy: -74.477211 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -220.489495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.489495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.489495 (E_RNA) where: Base-Base interactions energy: -147.189 where: short stacking energy: -66.007 Base-Backbone interact. energy: -0.035 local terms energy: -73.264768 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -9.686 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: 6 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -258.497569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.497569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.497569 (E_RNA) where: Base-Base interactions energy: -173.129 where: short stacking energy: -75.094 Base-Backbone interact. energy: -0.405 local terms energy: -86.694382 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -171.476530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.476530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.476530 (E_RNA) where: Base-Base interactions energy: -116.809 where: short stacking energy: -51.243 Base-Backbone interact. energy: 1.355 local terms energy: -57.105477 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -424.411468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.411468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.411468 (E_RNA) where: Base-Base interactions energy: -316.769 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.002 local terms energy: -107.640749 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -31.298 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: 3 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -334.754030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.754030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.754030 (E_RNA) where: Base-Base interactions energy: -242.554 where: short stacking energy: -96.600 Base-Backbone interact. energy: -0.508 local terms energy: -91.691836 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -283.173265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.173265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.173265 (E_RNA) where: Base-Base interactions energy: -203.506 where: short stacking energy: -80.071 Base-Backbone interact. energy: -0.549 local terms energy: -82.502235 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -300.642971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.642971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.642971 (E_RNA) where: Base-Base interactions energy: -223.921 where: short stacking energy: -85.228 Base-Backbone interact. energy: 5.279 local terms energy: -82.001267 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -285.003822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.003822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.003822 (E_RNA) where: Base-Base interactions energy: -194.773 where: short stacking energy: -80.757 Base-Backbone interact. energy: -0.363 local terms energy: -89.867152 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -18.953 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -235.437838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.437838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.437838 (E_RNA) where: Base-Base interactions energy: -162.583 where: short stacking energy: -67.144 Base-Backbone interact. energy: 1.654 local terms energy: -74.508329 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -237.866005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.866005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.866005 (E_RNA) where: Base-Base interactions energy: -162.630 where: short stacking energy: -75.301 Base-Backbone interact. energy: -0.698 local terms energy: -74.537675 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -210.966413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.966413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.966413 (E_RNA) where: Base-Base interactions energy: -138.172 where: short stacking energy: -59.532 Base-Backbone interact. energy: -0.854 local terms energy: -72.316369 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -424.568323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.568323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.568323 (E_RNA) where: Base-Base interactions energy: -321.409 where: short stacking energy: -122.324 Base-Backbone interact. energy: -0.306 local terms energy: -102.853014 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -342.011034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.011034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.011034 (E_RNA) where: Base-Base interactions energy: -242.779 where: short stacking energy: -98.242 Base-Backbone interact. energy: -0.715 local terms energy: -98.517340 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -288.502211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.502211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.502211 (E_RNA) where: Base-Base interactions energy: -203.491 where: short stacking energy: -79.310 Base-Backbone interact. energy: -0.509 local terms energy: -84.502118 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -12.538 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: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -302.913440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.913440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.913440 (E_RNA) where: Base-Base interactions energy: -220.712 where: short stacking energy: -85.300 Base-Backbone interact. energy: -0.490 local terms energy: -81.711520 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -19.833 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: 8 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -304.712406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.712406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.712406 (E_RNA) where: Base-Base interactions energy: -223.787 where: short stacking energy: -90.192 Base-Backbone interact. energy: 3.629 local terms energy: -84.554901 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -19.150 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: 429 Temperature: 1.221429 Total energy: -245.689351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.689351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.689351 (E_RNA) where: Base-Base interactions energy: -161.994 where: short stacking energy: -67.105 Base-Backbone interact. energy: -0.039 local terms energy: -85.068156 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -226.852287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.852287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.852287 (E_RNA) where: Base-Base interactions energy: -153.594 where: short stacking energy: -69.124 Base-Backbone interact. energy: 0.316 local terms energy: -73.574926 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -12.941 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: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -183.465611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.465611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.465611 (E_RNA) where: Base-Base interactions energy: -114.771 where: short stacking energy: -55.414 Base-Backbone interact. energy: -0.466 local terms energy: -68.569768 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -417.042029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.042029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.042029 (E_RNA) where: Base-Base interactions energy: -309.392 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.001 local terms energy: -107.649284 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -334.678500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.678500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.678500 (E_RNA) where: Base-Base interactions energy: -244.489 where: short stacking energy: -102.964 Base-Backbone interact. energy: -0.625 local terms energy: -89.564750 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -25.014 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: 2 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -293.080060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.080060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.080060 (E_RNA) where: Base-Base interactions energy: -206.801 where: short stacking energy: -80.251 Base-Backbone interact. energy: -0.348 local terms energy: -85.930915 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -298.757103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.757103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.757103 (E_RNA) where: Base-Base interactions energy: -211.312 where: short stacking energy: -88.125 Base-Backbone interact. energy: 0.434 local terms energy: -87.878908 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -294.512668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.512668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.512668 (E_RNA) where: Base-Base interactions energy: -213.176 where: short stacking energy: -83.319 Base-Backbone interact. energy: 1.142 local terms energy: -82.478913 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -235.983908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.983908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.983908 (E_RNA) where: Base-Base interactions energy: -157.430 where: short stacking energy: -67.555 Base-Backbone interact. energy: -0.016 local terms energy: -78.866219 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -217.372344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.372344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.372344 (E_RNA) where: Base-Base interactions energy: -145.067 where: short stacking energy: -65.420 Base-Backbone interact. energy: -0.725 local terms energy: -71.580519 where: bonds (distance) C4'-P energy: -8.839 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -8.874 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: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -181.084658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.084658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.084658 (E_RNA) where: Base-Base interactions energy: -120.617 where: short stacking energy: -36.981 Base-Backbone interact. energy: -0.117 local terms energy: -60.351192 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -430.665847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.665847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.665847 (E_RNA) where: Base-Base interactions energy: -318.025 where: short stacking energy: -120.408 Base-Backbone interact. energy: -0.041 local terms energy: -112.599493 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -331.551826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.551826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.551826 (E_RNA) where: Base-Base interactions energy: -244.024 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.719 local terms energy: -86.808836 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -309.016708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.016708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.016708 (E_RNA) where: Base-Base interactions energy: -222.916 where: short stacking energy: -81.349 Base-Backbone interact. energy: -1.376 local terms energy: -84.724592 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -284.299305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.299305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.299305 (E_RNA) where: Base-Base interactions energy: -199.757 where: short stacking energy: -79.819 Base-Backbone interact. energy: -1.125 local terms energy: -83.417974 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -297.712547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.712547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.712547 (E_RNA) where: Base-Base interactions energy: -211.459 where: short stacking energy: -85.905 Base-Backbone interact. energy: 1.469 local terms energy: -87.722333 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -22.125 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: 6 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -247.400950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.400950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.400950 (E_RNA) where: Base-Base interactions energy: -174.824 where: short stacking energy: -82.498 Base-Backbone interact. energy: -0.050 local terms energy: -72.526438 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -218.878744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.878744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.878744 (E_RNA) where: Base-Base interactions energy: -140.502 where: short stacking energy: -60.342 Base-Backbone interact. energy: -0.216 local terms energy: -78.160499 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -172.998358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.998358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.998358 (E_RNA) where: Base-Base interactions energy: -119.632 where: short stacking energy: -49.535 Base-Backbone interact. energy: 0.303 local terms energy: -54.336057 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -10.711 flat angles C4'-P-C4' energy: -1.272 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -435.722806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.722806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.722806 (E_RNA) where: Base-Base interactions energy: -321.421 where: short stacking energy: -122.241 Base-Backbone interact. energy: -0.041 local terms energy: -114.260348 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -332.062009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.062009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.062009 (E_RNA) where: Base-Base interactions energy: -234.338 where: short stacking energy: -93.013 Base-Backbone interact. energy: -0.697 local terms energy: -97.026904 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -23.491 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: 2 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -303.100214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.100214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.100214 (E_RNA) where: Base-Base interactions energy: -224.117 where: short stacking energy: -85.843 Base-Backbone interact. energy: -0.151 local terms energy: -78.832622 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -282.937449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.937449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.937449 (E_RNA) where: Base-Base interactions energy: -194.113 where: short stacking energy: -74.796 Base-Backbone interact. energy: -0.448 local terms energy: -88.376337 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -252.305025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.305025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.305025 (E_RNA) where: Base-Base interactions energy: -175.068 where: short stacking energy: -71.873 Base-Backbone interact. energy: -0.227 local terms energy: -77.010049 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -276.664614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.664614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.664614 (E_RNA) where: Base-Base interactions energy: -194.606 where: short stacking energy: -76.900 Base-Backbone interact. energy: -0.234 local terms energy: -81.825270 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -212.365528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.365528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.365528 (E_RNA) where: Base-Base interactions energy: -147.721 where: short stacking energy: -69.714 Base-Backbone interact. energy: -0.792 local terms energy: -63.852920 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -10.475 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -13.034 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -191.518717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.518717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.518717 (E_RNA) where: Base-Base interactions energy: -137.794 where: short stacking energy: -57.848 Base-Backbone interact. energy: -1.251 local terms energy: -53.228960 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -4.183 flat angles C4'-P-C4' energy: -10.207 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -12.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -436.191354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.191354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.191354 (E_RNA) where: Base-Base interactions energy: -322.895 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.639 local terms energy: -112.657833 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -332.657291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.657291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.657291 (E_RNA) where: Base-Base interactions energy: -233.874 where: short stacking energy: -89.670 Base-Backbone interact. energy: -0.672 local terms energy: -98.111142 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -22.988 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: 2 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -304.768937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.768937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.768937 (E_RNA) where: Base-Base interactions energy: -217.684 where: short stacking energy: -76.587 Base-Backbone interact. energy: -0.991 local terms energy: -86.094764 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -19.139 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: 6 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -251.168111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.168111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.168111 (E_RNA) where: Base-Base interactions energy: -175.317 where: short stacking energy: -75.445 Base-Backbone interact. energy: -0.219 local terms energy: -78.916872 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -256.947726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.947726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.947726 (E_RNA) where: Base-Base interactions energy: -178.220 where: short stacking energy: -72.250 Base-Backbone interact. energy: -0.707 local terms energy: -78.020773 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -270.160259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.160259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.160259 (E_RNA) where: Base-Base interactions energy: -188.928 where: short stacking energy: -74.250 Base-Backbone interact. energy: -0.408 local terms energy: -80.824311 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -221.952876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.952876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.952876 (E_RNA) where: Base-Base interactions energy: -146.462 where: short stacking energy: -62.837 Base-Backbone interact. energy: -1.319 local terms energy: -76.186073 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -200.305947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.305947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.305947 (E_RNA) where: Base-Base interactions energy: -137.446 where: short stacking energy: -54.186 Base-Backbone interact. energy: -0.433 local terms energy: -63.519886 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -423.919795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.919795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.919795 (E_RNA) where: Base-Base interactions energy: -319.837 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.042 local terms energy: -104.040995 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -32.052 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: 3 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -339.242595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.242595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.242595 (E_RNA) where: Base-Base interactions energy: -244.086 where: short stacking energy: -98.568 Base-Backbone interact. energy: -0.998 local terms energy: -94.158926 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -296.751397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.751397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.751397 (E_RNA) where: Base-Base interactions energy: -213.516 where: short stacking energy: -75.273 Base-Backbone interact. energy: 0.920 local terms energy: -84.154804 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -8.878 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -247.476436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.476436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.476436 (E_RNA) where: Base-Base interactions energy: -163.682 where: short stacking energy: -68.011 Base-Backbone interact. energy: -0.874 local terms energy: -83.536784 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -267.012306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.012306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.012306 (E_RNA) where: Base-Base interactions energy: -200.938 where: short stacking energy: -76.903 Base-Backbone interact. energy: 0.155 local terms energy: -66.229322 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -12.041 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: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -257.120734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.120734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.120734 (E_RNA) where: Base-Base interactions energy: -183.910 where: short stacking energy: -73.443 Base-Backbone interact. energy: 5.265 local terms energy: -78.476267 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -219.491009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.491009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.491009 (E_RNA) where: Base-Base interactions energy: -146.941 where: short stacking energy: -69.414 Base-Backbone interact. energy: -0.677 local terms energy: -72.655372 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -205.186458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.186458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.186458 (E_RNA) where: Base-Base interactions energy: -139.144 where: short stacking energy: -56.684 Base-Backbone interact. energy: -0.677 local terms energy: -65.831829 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -431.753212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.753212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.753212 (E_RNA) where: Base-Base interactions energy: -312.880 where: short stacking energy: -119.820 Base-Backbone interact. energy: -0.000 local terms energy: -118.872679 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -19.866 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: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -344.629953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.629953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.629953 (E_RNA) where: Base-Base interactions energy: -243.708 where: short stacking energy: -93.471 Base-Backbone interact. energy: -0.667 local terms energy: -100.254371 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -300.133229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.133229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.133229 (E_RNA) where: Base-Base interactions energy: -217.176 where: short stacking energy: -83.580 Base-Backbone interact. energy: -0.356 local terms energy: -82.601196 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -18.326 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: 4 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -265.457086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.457086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.457086 (E_RNA) where: Base-Base interactions energy: -187.774 where: short stacking energy: -74.529 Base-Backbone interact. energy: -1.112 local terms energy: -76.570474 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -9.720 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: 6 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -230.877140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.877140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.877140 (E_RNA) where: Base-Base interactions energy: -159.057 where: short stacking energy: -65.241 Base-Backbone interact. energy: 2.076 local terms energy: -75.369938 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -251.974062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.974062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.974062 (E_RNA) where: Base-Base interactions energy: -180.975 where: short stacking energy: -75.710 Base-Backbone interact. energy: -1.388 local terms energy: -69.611271 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -223.613109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.613109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.613109 (E_RNA) where: Base-Base interactions energy: -147.294 where: short stacking energy: -55.544 Base-Backbone interact. energy: -0.643 local terms energy: -77.741580 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -203.486827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.486827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.486827 (E_RNA) where: Base-Base interactions energy: -131.917 where: short stacking energy: -53.173 Base-Backbone interact. energy: -0.322 local terms energy: -77.895395 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -432.419014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.419014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.419014 (E_RNA) where: Base-Base interactions energy: -322.626 where: short stacking energy: -123.130 Base-Backbone interact. energy: -0.000 local terms energy: -109.792524 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -345.082906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.082906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.082906 (E_RNA) where: Base-Base interactions energy: -239.514 where: short stacking energy: -96.845 Base-Backbone interact. energy: -0.775 local terms energy: -104.793981 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -25.119 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: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -287.373542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.373542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.373542 (E_RNA) where: Base-Base interactions energy: -199.247 where: short stacking energy: -77.532 Base-Backbone interact. energy: 0.731 local terms energy: -88.856776 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -15.792 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: 2 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -279.763972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.763972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.763972 (E_RNA) where: Base-Base interactions energy: -205.662 where: short stacking energy: -74.741 Base-Backbone interact. energy: -0.246 local terms energy: -73.856079 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -2.376 tors. eta vs tors. theta energy: -19.515 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: 8 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -248.020955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.020955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.020955 (E_RNA) where: Base-Base interactions energy: -175.390 where: short stacking energy: -65.001 Base-Backbone interact. energy: -0.728 local terms energy: -71.902331 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -224.596713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.596713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.596713 (E_RNA) where: Base-Base interactions energy: -157.281 where: short stacking energy: -67.417 Base-Backbone interact. energy: -1.161 local terms energy: -67.207415 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -222.586749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.586749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.586749 (E_RNA) where: Base-Base interactions energy: -136.562 where: short stacking energy: -54.007 Base-Backbone interact. energy: -1.046 local terms energy: -84.978727 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -11.162 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -186.529818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.529818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.529818 (E_RNA) where: Base-Base interactions energy: -120.249 where: short stacking energy: -48.687 Base-Backbone interact. energy: 0.310 local terms energy: -66.700042 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -422.263330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.263330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.263330 (E_RNA) where: Base-Base interactions energy: -315.040 where: short stacking energy: -122.997 Base-Backbone interact. energy: -0.010 local terms energy: -107.213059 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -343.157973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.157973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.157973 (E_RNA) where: Base-Base interactions energy: -237.161 where: short stacking energy: -102.688 Base-Backbone interact. energy: -0.644 local terms energy: -105.352651 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -27.650 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: 4 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -275.838905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.838905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.838905 (E_RNA) where: Base-Base interactions energy: -190.805 where: short stacking energy: -75.240 Base-Backbone interact. energy: -0.163 local terms energy: -84.871584 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -284.863089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.863089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.863089 (E_RNA) where: Base-Base interactions energy: -202.276 where: short stacking energy: -67.391 Base-Backbone interact. energy: -0.178 local terms energy: -82.409419 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -266.769503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.769503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.769503 (E_RNA) where: Base-Base interactions energy: -185.736 where: short stacking energy: -76.173 Base-Backbone interact. energy: -1.559 local terms energy: -79.474332 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -222.607844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.607844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.607844 (E_RNA) where: Base-Base interactions energy: -147.162 where: short stacking energy: -58.085 Base-Backbone interact. energy: -0.322 local terms energy: -75.123469 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -226.175872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.175872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.175872 (E_RNA) where: Base-Base interactions energy: -165.711 where: short stacking energy: -76.665 Base-Backbone interact. energy: -0.210 local terms energy: -66.992373 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -15.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -203.749251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.749251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.749251 (E_RNA) where: Base-Base interactions energy: -135.292 where: short stacking energy: -57.285 Base-Backbone interact. energy: -0.388 local terms energy: -68.069621 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -422.132063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.132063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.132063 (E_RNA) where: Base-Base interactions energy: -313.931 where: short stacking energy: -114.598 Base-Backbone interact. energy: -0.001 local terms energy: -108.200786 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -336.016880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.016880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.016880 (E_RNA) where: Base-Base interactions energy: -247.337 where: short stacking energy: -94.726 Base-Backbone interact. energy: -0.363 local terms energy: -88.316970 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -22.715 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: 2 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -300.937557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.937557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.937557 (E_RNA) where: Base-Base interactions energy: -223.144 where: short stacking energy: -80.461 Base-Backbone interact. energy: 3.111 local terms energy: -80.904753 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -15.924 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: 4 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -268.616389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.616389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.616389 (E_RNA) where: Base-Base interactions energy: -197.927 where: short stacking energy: -77.082 Base-Backbone interact. energy: 1.677 local terms energy: -73.838806 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -235.140890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.140890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.140890 (E_RNA) where: Base-Base interactions energy: -157.991 where: short stacking energy: -59.966 Base-Backbone interact. energy: -0.318 local terms energy: -76.832562 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -11.404 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: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -259.234776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.234776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.234776 (E_RNA) where: Base-Base interactions energy: -185.081 where: short stacking energy: -78.976 Base-Backbone interact. energy: 0.878 local terms energy: -75.030818 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -13.224 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: 6 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -248.664464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.664464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.664464 (E_RNA) where: Base-Base interactions energy: -183.829 where: short stacking energy: -86.037 Base-Backbone interact. energy: -0.147 local terms energy: -67.843456 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -199.636034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.636034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.636034 (E_RNA) where: Base-Base interactions energy: -134.839 where: short stacking energy: -64.783 Base-Backbone interact. energy: -0.066 local terms energy: -64.730544 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -13.844 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: 439 Temperature: 0.900000 Total energy: -419.576139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.576139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.576139 (E_RNA) where: Base-Base interactions energy: -311.182 where: short stacking energy: -117.550 Base-Backbone interact. energy: -0.290 local terms energy: -108.104234 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -308.311034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.311034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.311034 (E_RNA) where: Base-Base interactions energy: -220.976 where: short stacking energy: -90.819 Base-Backbone interact. energy: -0.058 local terms energy: -87.277783 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -21.297 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: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -337.632764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.632764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.632764 (E_RNA) where: Base-Base interactions energy: -247.520 where: short stacking energy: -96.859 Base-Backbone interact. energy: -0.292 local terms energy: -89.821073 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -23.224 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: 5 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -269.879840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.879840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.879840 (E_RNA) where: Base-Base interactions energy: -181.232 where: short stacking energy: -67.715 Base-Backbone interact. energy: -0.333 local terms energy: -88.314561 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -20.191 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: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -253.851686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.851686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.851686 (E_RNA) where: Base-Base interactions energy: -183.847 where: short stacking energy: -74.648 Base-Backbone interact. energy: 0.490 local terms energy: -70.494870 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -268.400777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.400777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.400777 (E_RNA) where: Base-Base interactions energy: -189.495 where: short stacking energy: -76.205 Base-Backbone interact. energy: -0.189 local terms energy: -78.716711 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -233.399402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.399402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.399402 (E_RNA) where: Base-Base interactions energy: -162.007 where: short stacking energy: -69.198 Base-Backbone interact. energy: -0.440 local terms energy: -72.441451 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -13.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -194.352196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.352196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.352196 (E_RNA) where: Base-Base interactions energy: -127.285 where: short stacking energy: -59.491 Base-Backbone interact. energy: -0.125 local terms energy: -67.339514 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -423.194344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.194344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.194344 (E_RNA) where: Base-Base interactions energy: -310.712 where: short stacking energy: -115.730 Base-Backbone interact. energy: -0.297 local terms energy: -112.185529 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -314.246974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.246974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.246974 (E_RNA) where: Base-Base interactions energy: -222.105 where: short stacking energy: -86.810 Base-Backbone interact. energy: -0.854 local terms energy: -91.287569 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -342.858746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.858746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.858746 (E_RNA) where: Base-Base interactions energy: -245.007 where: short stacking energy: -98.430 Base-Backbone interact. energy: -0.491 local terms energy: -97.360302 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -273.432991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.432991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.432991 (E_RNA) where: Base-Base interactions energy: -184.380 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.280 local terms energy: -88.772222 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -246.411143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.411143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.411143 (E_RNA) where: Base-Base interactions energy: -176.950 where: short stacking energy: -63.522 Base-Backbone interact. energy: -0.238 local terms energy: -69.709367 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -263.032338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.032338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.032338 (E_RNA) where: Base-Base interactions energy: -191.546 where: short stacking energy: -68.484 Base-Backbone interact. energy: -0.231 local terms energy: -71.255057 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -230.059893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.059893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.059893 (E_RNA) where: Base-Base interactions energy: -160.187 where: short stacking energy: -62.990 Base-Backbone interact. energy: -1.228 local terms energy: -70.583120 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -201.631748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.631748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.631748 (E_RNA) where: Base-Base interactions energy: -144.156 where: short stacking energy: -63.601 Base-Backbone interact. energy: -0.772 local terms energy: -57.433906 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -6.922 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -425.666583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.666583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.666583 (E_RNA) where: Base-Base interactions energy: -319.557 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.000 local terms energy: -106.108821 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -33.838 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: 3 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -341.769538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.769538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.769538 (E_RNA) where: Base-Base interactions energy: -243.951 where: short stacking energy: -101.588 Base-Backbone interact. energy: -0.285 local terms energy: -97.533196 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -306.798042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.798042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.798042 (E_RNA) where: Base-Base interactions energy: -211.296 where: short stacking energy: -83.003 Base-Backbone interact. energy: -0.217 local terms energy: -95.285095 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -23.886 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: 5 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -277.615118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.615118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.615118 (E_RNA) where: Base-Base interactions energy: -189.783 where: short stacking energy: -82.581 Base-Backbone interact. energy: -1.320 local terms energy: -86.511835 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -247.634057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.634057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.634057 (E_RNA) where: Base-Base interactions energy: -180.289 where: short stacking energy: -66.124 Base-Backbone interact. energy: 0.763 local terms energy: -69.810940 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -12.079 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: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -258.944232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.944232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.944232 (E_RNA) where: Base-Base interactions energy: -187.807 where: short stacking energy: -70.364 Base-Backbone interact. energy: -0.021 local terms energy: -71.115884 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -7.560 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: 6 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -206.187634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.187634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.187634 (E_RNA) where: Base-Base interactions energy: -134.943 where: short stacking energy: -57.285 Base-Backbone interact. energy: -0.168 local terms energy: -71.076472 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -208.418799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.418799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.418799 (E_RNA) where: Base-Base interactions energy: -131.975 where: short stacking energy: -52.908 Base-Backbone interact. energy: -1.012 local terms energy: -75.431295 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -7.618 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: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -428.015544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.015544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.015544 (E_RNA) where: Base-Base interactions energy: -314.932 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.528 local terms energy: -112.555701 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -358.435391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.435391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.435391 (E_RNA) where: Base-Base interactions energy: -266.968 where: short stacking energy: -107.377 Base-Backbone interact. energy: 0.883 local terms energy: -92.350658 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -26.431 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: 2 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -309.057368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.057368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.057368 (E_RNA) where: Base-Base interactions energy: -224.008 where: short stacking energy: -90.614 Base-Backbone interact. energy: -0.076 local terms energy: -84.973384 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -260.843755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.843755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.843755 (E_RNA) where: Base-Base interactions energy: -179.984 where: short stacking energy: -88.459 Base-Backbone interact. energy: -0.433 local terms energy: -80.426738 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -264.753162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.753162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.753162 (E_RNA) where: Base-Base interactions energy: -182.643 where: short stacking energy: -73.752 Base-Backbone interact. energy: 1.516 local terms energy: -83.625896 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -13.483 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: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -251.786044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.786044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.786044 (E_RNA) where: Base-Base interactions energy: -175.691 where: short stacking energy: -67.645 Base-Backbone interact. energy: 0.070 local terms energy: -76.165037 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -213.344590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.344590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.344590 (E_RNA) where: Base-Base interactions energy: -150.577 where: short stacking energy: -57.049 Base-Backbone interact. energy: -0.115 local terms energy: -63.423133 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -193.358930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.358930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.358930 (E_RNA) where: Base-Base interactions energy: -125.819 where: short stacking energy: -60.702 Base-Backbone interact. energy: -0.061 local terms energy: -67.520084 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -3.658 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -427.903005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.903005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.903005 (E_RNA) where: Base-Base interactions energy: -314.327 where: short stacking energy: -119.013 Base-Backbone interact. energy: -0.163 local terms energy: -113.413482 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -357.642175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.642175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.642175 (E_RNA) where: Base-Base interactions energy: -263.874 where: short stacking energy: -108.770 Base-Backbone interact. energy: -0.253 local terms energy: -93.514992 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -12.728 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: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -300.050782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.050782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.050782 (E_RNA) where: Base-Base interactions energy: -217.488 where: short stacking energy: -83.193 Base-Backbone interact. energy: -0.838 local terms energy: -81.724999 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -281.524105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.524105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.524105 (E_RNA) where: Base-Base interactions energy: -198.805 where: short stacking energy: -78.531 Base-Backbone interact. energy: -0.206 local terms energy: -82.513376 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -257.895378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.895378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.895378 (E_RNA) where: Base-Base interactions energy: -173.371 where: short stacking energy: -79.933 Base-Backbone interact. energy: -0.475 local terms energy: -84.049923 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -248.590360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.590360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.590360 (E_RNA) where: Base-Base interactions energy: -177.903 where: short stacking energy: -74.509 Base-Backbone interact. energy: 1.047 local terms energy: -71.734109 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -223.958185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.958185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.958185 (E_RNA) where: Base-Base interactions energy: -153.400 where: short stacking energy: -68.173 Base-Backbone interact. energy: -0.170 local terms energy: -70.597529 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -194.722827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.722827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.722827 (E_RNA) where: Base-Base interactions energy: -123.081 where: short stacking energy: -60.219 Base-Backbone interact. energy: -0.205 local terms energy: -71.436825 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -15.270 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: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -426.790625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.790625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.790625 (E_RNA) where: Base-Base interactions energy: -313.475 where: short stacking energy: -116.614 Base-Backbone interact. energy: -0.000 local terms energy: -113.315701 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -353.695891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.695891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.695891 (E_RNA) where: Base-Base interactions energy: -251.042 where: short stacking energy: -103.391 Base-Backbone interact. energy: -0.624 local terms energy: -102.030529 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -315.892029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.892029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.892029 (E_RNA) where: Base-Base interactions energy: -223.892 where: short stacking energy: -89.117 Base-Backbone interact. energy: -0.587 local terms energy: -91.413437 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -253.414283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.414283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.414283 (E_RNA) where: Base-Base interactions energy: -173.080 where: short stacking energy: -73.843 Base-Backbone interact. energy: 0.418 local terms energy: -80.753118 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -262.785011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.785011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.785011 (E_RNA) where: Base-Base interactions energy: -191.716 where: short stacking energy: -77.450 Base-Backbone interact. energy: -0.452 local terms energy: -70.617210 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -233.588651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.588651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.588651 (E_RNA) where: Base-Base interactions energy: -153.033 where: short stacking energy: -67.851 Base-Backbone interact. energy: -0.509 local terms energy: -81.217146 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -239.373763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.373763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.373763 (E_RNA) where: Base-Base interactions energy: -164.512 where: short stacking energy: -77.215 Base-Backbone interact. energy: -0.287 local terms energy: -76.026913 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -9.819 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -179.688649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.688649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.688649 (E_RNA) where: Base-Base interactions energy: -120.764 where: short stacking energy: -52.991 Base-Backbone interact. energy: -0.387 local terms energy: -58.847666 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -421.729409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.729409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.729409 (E_RNA) where: Base-Base interactions energy: -318.345 where: short stacking energy: -123.415 Base-Backbone interact. energy: -0.001 local terms energy: -103.383553 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -355.867318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.867318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.867318 (E_RNA) where: Base-Base interactions energy: -254.908 where: short stacking energy: -103.614 Base-Backbone interact. energy: -0.580 local terms energy: -100.378689 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -308.524618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.524618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.524618 (E_RNA) where: Base-Base interactions energy: -220.453 where: short stacking energy: -84.229 Base-Backbone interact. energy: -0.356 local terms energy: -87.715699 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -291.297820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.297820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.297820 (E_RNA) where: Base-Base interactions energy: -210.082 where: short stacking energy: -77.759 Base-Backbone interact. energy: -0.437 local terms energy: -80.778229 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -248.578833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.578833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.578833 (E_RNA) where: Base-Base interactions energy: -172.188 where: short stacking energy: -60.228 Base-Backbone interact. energy: -0.536 local terms energy: -75.854070 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -12.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -227.914571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.914571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.914571 (E_RNA) where: Base-Base interactions energy: -157.655 where: short stacking energy: -78.183 Base-Backbone interact. energy: -0.126 local terms energy: -76.139662 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -215.612921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.612921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.612921 (E_RNA) where: Base-Base interactions energy: -143.971 where: short stacking energy: -57.682 Base-Backbone interact. energy: -1.277 local terms energy: -70.364468 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -168.795149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.795149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.795149 (E_RNA) where: Base-Base interactions energy: -107.069 where: short stacking energy: -47.568 Base-Backbone interact. energy: 4.375 local terms energy: -66.100929 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -7.694 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: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -424.520213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.520213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.520213 (E_RNA) where: Base-Base interactions energy: -310.615 where: short stacking energy: -118.477 Base-Backbone interact. energy: -0.280 local terms energy: -113.625083 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -31.622 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: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -359.142127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.142127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.142127 (E_RNA) where: Base-Base interactions energy: -264.386 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.354 local terms energy: -94.401149 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -27.534 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: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -302.022065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.022065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.022065 (E_RNA) where: Base-Base interactions energy: -211.217 where: short stacking energy: -84.625 Base-Backbone interact. energy: -0.337 local terms energy: -90.467944 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -18.252 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: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -303.997839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.997839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.997839 (E_RNA) where: Base-Base interactions energy: -208.413 where: short stacking energy: -79.738 Base-Backbone interact. energy: -0.625 local terms energy: -94.959724 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -21.029 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: 8 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -251.286355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.286355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.286355 (E_RNA) where: Base-Base interactions energy: -180.579 where: short stacking energy: -61.284 Base-Backbone interact. energy: -1.320 local terms energy: -69.387652 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -223.652657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.652657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.652657 (E_RNA) where: Base-Base interactions energy: -152.326 where: short stacking energy: -62.473 Base-Backbone interact. energy: -0.511 local terms energy: -71.772363 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -190.575307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.575307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.575307 (E_RNA) where: Base-Base interactions energy: -124.580 where: short stacking energy: -52.840 Base-Backbone interact. energy: -0.065 local terms energy: -67.166269 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -204.865760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.865760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.865760 (E_RNA) where: Base-Base interactions energy: -140.446 where: short stacking energy: -55.358 Base-Backbone interact. energy: -0.865 local terms energy: -63.555114 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -12.582 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -420.173918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.173918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.173918 (E_RNA) where: Base-Base interactions energy: -312.520 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.047 local terms energy: -107.607414 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -362.279141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.279141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.279141 (E_RNA) where: Base-Base interactions energy: -265.622 where: short stacking energy: -107.276 Base-Backbone interact. energy: -0.346 local terms energy: -96.310845 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -293.369044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.369044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.369044 (E_RNA) where: Base-Base interactions energy: -206.881 where: short stacking energy: -80.005 Base-Backbone interact. energy: 0.863 local terms energy: -87.351139 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -312.801604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.801604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.801604 (E_RNA) where: Base-Base interactions energy: -215.507 where: short stacking energy: -80.165 Base-Backbone interact. energy: -0.663 local terms energy: -96.631989 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -15.390 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: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -248.041066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.041066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.041066 (E_RNA) where: Base-Base interactions energy: -159.995 where: short stacking energy: -59.831 Base-Backbone interact. energy: -1.402 local terms energy: -86.644015 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -15.068 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: 1 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -239.297361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.297361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.297361 (E_RNA) where: Base-Base interactions energy: -169.113 where: short stacking energy: -75.987 Base-Backbone interact. energy: -0.962 local terms energy: -69.743408 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -187.541410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.541410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.541410 (E_RNA) where: Base-Base interactions energy: -124.959 where: short stacking energy: -57.598 Base-Backbone interact. energy: -0.174 local terms energy: -63.023467 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -210.499297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.499297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.499297 (E_RNA) where: Base-Base interactions energy: -144.286 where: short stacking energy: -62.199 Base-Backbone interact. energy: -0.104 local terms energy: -66.108784 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -6.926 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -416.237458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.237458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.237458 (E_RNA) where: Base-Base interactions energy: -316.354 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.000 local terms energy: -99.883052 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -31.566 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: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -365.940074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.940074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.940074 (E_RNA) where: Base-Base interactions energy: -267.129 where: short stacking energy: -100.526 Base-Backbone interact. energy: -0.286 local terms energy: -98.525030 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -22.730 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: 2 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -306.787016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.787016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.787016 (E_RNA) where: Base-Base interactions energy: -219.643 where: short stacking energy: -81.912 Base-Backbone interact. energy: -0.531 local terms energy: -86.612155 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -21.259 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: 4 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -279.322893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.322893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.322893 (E_RNA) where: Base-Base interactions energy: -204.041 where: short stacking energy: -79.135 Base-Backbone interact. energy: -0.986 local terms energy: -74.295975 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -12.557 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: 8 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -248.042826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.042826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.042826 (E_RNA) where: Base-Base interactions energy: -158.670 where: short stacking energy: -59.750 Base-Backbone interact. energy: -1.393 local terms energy: -87.979524 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -212.258038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.258038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.258038 (E_RNA) where: Base-Base interactions energy: -136.842 where: short stacking energy: -61.143 Base-Backbone interact. energy: -0.348 local terms energy: -75.068113 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -16.470 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -206.021599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.021599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.021599 (E_RNA) where: Base-Base interactions energy: -131.507 where: short stacking energy: -53.702 Base-Backbone interact. energy: -0.794 local terms energy: -73.720430 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -8.729 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: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -204.882511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.882511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.882511 (E_RNA) where: Base-Base interactions energy: -136.397 where: short stacking energy: -66.252 Base-Backbone interact. energy: 1.300 local terms energy: -69.785546 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -415.766563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.766563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.766563 (E_RNA) where: Base-Base interactions energy: -310.726 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.640 local terms energy: -104.400077 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -30.750 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: 3 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -370.374460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.374460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.374460 (E_RNA) where: Base-Base interactions energy: -275.221 where: short stacking energy: -100.563 Base-Backbone interact. energy: -0.169 local terms energy: -94.984387 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -306.130541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.130541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.130541 (E_RNA) where: Base-Base interactions energy: -216.131 where: short stacking energy: -76.500 Base-Backbone interact. energy: -0.031 local terms energy: -89.967987 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -20.883 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: 8 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -243.001879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.001879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.001879 (E_RNA) where: Base-Base interactions energy: -162.734 where: short stacking energy: -67.600 Base-Backbone interact. energy: -1.212 local terms energy: -79.055125 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -10.456 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: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -283.722997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.722997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.722997 (E_RNA) where: Base-Base interactions energy: -209.623 where: short stacking energy: -84.658 Base-Backbone interact. energy: -0.346 local terms energy: -73.753636 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -224.431412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.431412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.431412 (E_RNA) where: Base-Base interactions energy: -144.237 where: short stacking energy: -60.494 Base-Backbone interact. energy: -1.006 local terms energy: -79.188336 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -234.857497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.857497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.857497 (E_RNA) where: Base-Base interactions energy: -154.361 where: short stacking energy: -64.645 Base-Backbone interact. energy: -0.761 local terms energy: -80.113952 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -206.410846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.410846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.410846 (E_RNA) where: Base-Base interactions energy: -139.659 where: short stacking energy: -56.815 Base-Backbone interact. energy: 1.500 local terms energy: -68.251992 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -372.720567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.720567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.720567 (E_RNA) where: Base-Base interactions energy: -264.542 where: short stacking energy: -104.560 Base-Backbone interact. energy: -0.047 local terms energy: -108.131427 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -16.887 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -414.973680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.973680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.973680 (E_RNA) where: Base-Base interactions energy: -313.573 where: short stacking energy: -118.456 Base-Backbone interact. energy: -0.002 local terms energy: -101.398700 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -295.558420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.558420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.558420 (E_RNA) where: Base-Base interactions energy: -200.318 where: short stacking energy: -69.844 Base-Backbone interact. energy: 0.046 local terms energy: -95.286737 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -14.849 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: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -253.933029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.933029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.933029 (E_RNA) where: Base-Base interactions energy: -182.445 where: short stacking energy: -78.669 Base-Backbone interact. energy: -0.145 local terms energy: -71.343487 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -259.687247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.687247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.687247 (E_RNA) where: Base-Base interactions energy: -186.700 where: short stacking energy: -68.718 Base-Backbone interact. energy: -0.585 local terms energy: -72.401605 where: bonds (distance) C4'-P energy: -5.531 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -11.039 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: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -222.812753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.812753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.812753 (E_RNA) where: Base-Base interactions energy: -150.814 where: short stacking energy: -52.850 Base-Backbone interact. energy: -0.687 local terms energy: -71.311313 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -216.358779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.358779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.358779 (E_RNA) where: Base-Base interactions energy: -150.419 where: short stacking energy: -56.641 Base-Backbone interact. energy: 0.165 local terms energy: -66.929384 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -214.244276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.244276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.244276 (E_RNA) where: Base-Base interactions energy: -140.932 where: short stacking energy: -67.954 Base-Backbone interact. energy: -0.251 local terms energy: -73.060550 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -4.602 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: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -372.943313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.943313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.943313 (E_RNA) where: Base-Base interactions energy: -280.331 where: short stacking energy: -104.941 Base-Backbone interact. energy: -0.187 local terms energy: -92.426138 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -404.766762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.766762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.766762 (E_RNA) where: Base-Base interactions energy: -302.245 where: short stacking energy: -114.918 Base-Backbone interact. energy: -0.004 local terms energy: -102.518461 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -30.892 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: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -304.441503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.441503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.441503 (E_RNA) where: Base-Base interactions energy: -211.419 where: short stacking energy: -82.198 Base-Backbone interact. energy: -0.897 local terms energy: -92.125081 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -12.699 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: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -289.212207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.212207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.212207 (E_RNA) where: Base-Base interactions energy: -214.341 where: short stacking energy: -79.657 Base-Backbone interact. energy: -0.272 local terms energy: -74.600034 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -17.177 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: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -262.158297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.158297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.158297 (E_RNA) where: Base-Base interactions energy: -185.320 where: short stacking energy: -72.376 Base-Backbone interact. energy: -0.273 local terms energy: -78.152275 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -13.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -228.031818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.031818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.031818 (E_RNA) where: Base-Base interactions energy: -154.872 where: short stacking energy: -63.259 Base-Backbone interact. energy: -0.947 local terms energy: -72.212938 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -226.202212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.202212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.202212 (E_RNA) where: Base-Base interactions energy: -155.738 where: short stacking energy: -57.728 Base-Backbone interact. energy: -0.797 local terms energy: -71.948021 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -225.196976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.196976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.196976 (E_RNA) where: Base-Base interactions energy: -149.020 where: short stacking energy: -58.888 Base-Backbone interact. energy: -0.025 local terms energy: -76.580985 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -1.269 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -417.571733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.571733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.571733 (E_RNA) where: Base-Base interactions energy: -314.320 where: short stacking energy: -115.959 Base-Backbone interact. energy: -0.001 local terms energy: -103.251046 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -364.511605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.511605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.511605 (E_RNA) where: Base-Base interactions energy: -270.729 where: short stacking energy: -100.963 Base-Backbone interact. energy: -0.288 local terms energy: -93.494236 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -14.781 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -311.492363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.492363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.492363 (E_RNA) where: Base-Base interactions energy: -222.939 where: short stacking energy: -88.421 Base-Backbone interact. energy: -0.238 local terms energy: -88.315758 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -282.429324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.429324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.429324 (E_RNA) where: Base-Base interactions energy: -206.624 where: short stacking energy: -73.251 Base-Backbone interact. energy: -0.362 local terms energy: -77.048798 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -271.577877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.577877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.577877 (E_RNA) where: Base-Base interactions energy: -189.391 where: short stacking energy: -81.517 Base-Backbone interact. energy: -0.225 local terms energy: -81.961362 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -223.884010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.884010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.884010 (E_RNA) where: Base-Base interactions energy: -159.100 where: short stacking energy: -65.022 Base-Backbone interact. energy: 1.298 local terms energy: -66.082247 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -227.264798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.264798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.264798 (E_RNA) where: Base-Base interactions energy: -148.209 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.877 local terms energy: -78.317484 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -11.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -225.496030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.496030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.496030 (E_RNA) where: Base-Base interactions energy: -162.862 where: short stacking energy: -65.167 Base-Backbone interact. energy: -0.255 local terms energy: -64.839389 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -10.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -422.540499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.540499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.540499 (E_RNA) where: Base-Base interactions energy: -314.869 where: short stacking energy: -116.520 Base-Backbone interact. energy: -0.122 local terms energy: -107.549811 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -30.130 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: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -364.868392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.868392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.868392 (E_RNA) where: Base-Base interactions energy: -273.052 where: short stacking energy: -94.027 Base-Backbone interact. energy: -0.707 local terms energy: -91.109426 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -306.515136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.515136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.515136 (E_RNA) where: Base-Base interactions energy: -222.786 where: short stacking energy: -87.050 Base-Backbone interact. energy: -0.116 local terms energy: -83.612442 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -280.910290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.910290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.910290 (E_RNA) where: Base-Base interactions energy: -201.147 where: short stacking energy: -74.489 Base-Backbone interact. energy: 0.642 local terms energy: -80.472035 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -271.915512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.915512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.915512 (E_RNA) where: Base-Base interactions energy: -185.675 where: short stacking energy: -77.596 Base-Backbone interact. energy: -2.580 local terms energy: -83.660264 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -226.878502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.878502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.878502 (E_RNA) where: Base-Base interactions energy: -157.986 where: short stacking energy: -67.353 Base-Backbone interact. energy: -0.214 local terms energy: -68.838659 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -252.907359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.907359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.907359 (E_RNA) where: Base-Base interactions energy: -170.199 where: short stacking energy: -75.331 Base-Backbone interact. energy: 0.322 local terms energy: -83.029884 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -218.433067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.433067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.433067 (E_RNA) where: Base-Base interactions energy: -142.138 where: short stacking energy: -58.837 Base-Backbone interact. energy: -0.008 local terms energy: -76.876411 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -427.647782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.647782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.647782 (E_RNA) where: Base-Base interactions energy: -318.338 where: short stacking energy: -121.711 Base-Backbone interact. energy: -0.238 local terms energy: -109.071236 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -366.816822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.816822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.816822 (E_RNA) where: Base-Base interactions energy: -271.553 where: short stacking energy: -93.101 Base-Backbone interact. energy: -0.316 local terms energy: -94.947901 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -292.099970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.099970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.099970 (E_RNA) where: Base-Base interactions energy: -209.820 where: short stacking energy: -82.426 Base-Backbone interact. energy: -0.168 local terms energy: -82.111546 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -15.572 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: 2 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -306.563295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.563295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.563295 (E_RNA) where: Base-Base interactions energy: -221.288 where: short stacking energy: -80.475 Base-Backbone interact. energy: 1.031 local terms energy: -86.306150 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -20.823 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: 8 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -268.971390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.971390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.971390 (E_RNA) where: Base-Base interactions energy: -195.269 where: short stacking energy: -79.867 Base-Backbone interact. energy: -0.198 local terms energy: -73.505090 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -254.218375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.218375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.218375 (E_RNA) where: Base-Base interactions energy: -180.400 where: short stacking energy: -63.509 Base-Backbone interact. energy: 1.771 local terms energy: -75.589497 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -231.896156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.896156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.896156 (E_RNA) where: Base-Base interactions energy: -155.878 where: short stacking energy: -68.688 Base-Backbone interact. energy: -0.079 local terms energy: -75.938756 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -15.880 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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -207.017392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.017392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.017392 (E_RNA) where: Base-Base interactions energy: -151.681 where: short stacking energy: -70.088 Base-Backbone interact. energy: -0.319 local terms energy: -58.100765 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -429.268513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.268513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.268513 (E_RNA) where: Base-Base interactions energy: -322.655 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.000 local terms energy: -106.613284 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -32.033 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: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -366.950421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.950421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.950421 (E_RNA) where: Base-Base interactions energy: -274.764 where: short stacking energy: -99.403 Base-Backbone interact. energy: -0.314 local terms energy: -91.872492 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -300.382083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.382083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.382083 (E_RNA) where: Base-Base interactions energy: -219.303 where: short stacking energy: -84.216 Base-Backbone interact. energy: 0.987 local terms energy: -82.066286 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -16.569 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: 2 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -299.409009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.409009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.409009 (E_RNA) where: Base-Base interactions energy: -221.341 where: short stacking energy: -82.842 Base-Backbone interact. energy: -0.320 local terms energy: -77.748744 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -267.205296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.205296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.205296 (E_RNA) where: Base-Base interactions energy: -182.290 where: short stacking energy: -78.492 Base-Backbone interact. energy: -0.106 local terms energy: -84.809335 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -11.043 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: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -255.649262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.649262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.649262 (E_RNA) where: Base-Base interactions energy: -173.966 where: short stacking energy: -60.430 Base-Backbone interact. energy: -0.427 local terms energy: -81.256080 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -10.011 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: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -239.980801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.980801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.980801 (E_RNA) where: Base-Base interactions energy: -169.193 where: short stacking energy: -75.395 Base-Backbone interact. energy: -0.072 local terms energy: -72.098488 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -212.104107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.104107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.104107 (E_RNA) where: Base-Base interactions energy: -149.789 where: short stacking energy: -64.002 Base-Backbone interact. energy: -0.516 local terms energy: -61.880295 where: bonds (distance) C4'-P energy: -7.131 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -427.317747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.317747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.317747 (E_RNA) where: Base-Base interactions energy: -323.340 where: short stacking energy: -125.773 Base-Backbone interact. energy: -0.000 local terms energy: -103.977678 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.021 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -355.227274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.227274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.227274 (E_RNA) where: Base-Base interactions energy: -263.946 where: short stacking energy: -97.560 Base-Backbone interact. energy: -0.712 local terms energy: -90.569623 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -23.384 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: 2 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -301.954170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.954170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.954170 (E_RNA) where: Base-Base interactions energy: -219.172 where: short stacking energy: -83.320 Base-Backbone interact. energy: 0.391 local terms energy: -83.172865 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -286.433896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.433896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.433896 (E_RNA) where: Base-Base interactions energy: -208.589 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.596 local terms energy: -77.248911 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -242.637153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.637153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.637153 (E_RNA) where: Base-Base interactions energy: -172.080 where: short stacking energy: -57.106 Base-Backbone interact. energy: -0.455 local terms energy: -70.102639 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -6.923 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: 8 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -244.457078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.457078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.457078 (E_RNA) where: Base-Base interactions energy: -175.037 where: short stacking energy: -72.826 Base-Backbone interact. energy: -0.741 local terms energy: -68.678870 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -9.262 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: 1 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -195.317059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.317059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.317059 (E_RNA) where: Base-Base interactions energy: -134.350 where: short stacking energy: -52.984 Base-Backbone interact. energy: -0.346 local terms energy: -61.452269 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -225.875170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.875170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.875170 (E_RNA) where: Base-Base interactions energy: -160.488 where: short stacking energy: -60.100 Base-Backbone interact. energy: -0.509 local terms energy: -66.220873 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -431.779884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.779884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.779884 (E_RNA) where: Base-Base interactions energy: -319.882 where: short stacking energy: -119.482 Base-Backbone interact. energy: -0.001 local terms energy: -111.897458 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -31.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -356.986491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.986491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.986491 (E_RNA) where: Base-Base interactions energy: -259.101 where: short stacking energy: -101.105 Base-Backbone interact. energy: -0.398 local terms energy: -97.488022 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -310.618787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.618787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.618787 (E_RNA) where: Base-Base interactions energy: -223.171 where: short stacking energy: -89.423 Base-Backbone interact. energy: -0.287 local terms energy: -87.160744 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -21.535 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: 4 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -280.997378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.997378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.997378 (E_RNA) where: Base-Base interactions energy: -200.950 where: short stacking energy: -75.972 Base-Backbone interact. energy: 0.214 local terms energy: -80.261271 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -250.339006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.339006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.339006 (E_RNA) where: Base-Base interactions energy: -174.444 where: short stacking energy: -62.399 Base-Backbone interact. energy: -0.468 local terms energy: -75.426289 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -13.367 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: 8 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -259.094551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.094551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.094551 (E_RNA) where: Base-Base interactions energy: -186.065 where: short stacking energy: -66.577 Base-Backbone interact. energy: -0.638 local terms energy: -72.391317 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -198.663143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.663143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.663143 (E_RNA) where: Base-Base interactions energy: -136.481 where: short stacking energy: -58.416 Base-Backbone interact. energy: -1.217 local terms energy: -61.600046 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -13.018 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: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -219.847863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.847863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.847863 (E_RNA) where: Base-Base interactions energy: -153.872 where: short stacking energy: -72.318 Base-Backbone interact. energy: -0.074 local terms energy: -65.902041 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -13.164 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: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -431.177213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.177213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.177213 (E_RNA) where: Base-Base interactions energy: -326.366 where: short stacking energy: -126.240 Base-Backbone interact. energy: -0.313 local terms energy: -104.498209 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -356.099299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.099299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.099299 (E_RNA) where: Base-Base interactions energy: -254.338 where: short stacking energy: -100.800 Base-Backbone interact. energy: -0.268 local terms energy: -101.493255 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -21.294 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: 2 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -311.744565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.744565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.744565 (E_RNA) where: Base-Base interactions energy: -221.956 where: short stacking energy: -88.280 Base-Backbone interact. energy: -1.022 local terms energy: -88.767325 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -293.763687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.763687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.763687 (E_RNA) where: Base-Base interactions energy: -210.654 where: short stacking energy: -78.958 Base-Backbone interact. energy: 1.037 local terms energy: -84.147173 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -14.715 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: 8 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -261.920355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.920355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.920355 (E_RNA) where: Base-Base interactions energy: -177.940 where: short stacking energy: -69.101 Base-Backbone interact. energy: 0.895 local terms energy: -84.874673 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -255.230077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.230077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.230077 (E_RNA) where: Base-Base interactions energy: -190.810 where: short stacking energy: -53.723 Base-Backbone interact. energy: -1.164 local terms energy: -63.255751 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -228.428306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.428306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.428306 (E_RNA) where: Base-Base interactions energy: -150.000 where: short stacking energy: -66.136 Base-Backbone interact. energy: -0.017 local terms energy: -78.411216 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -14.763 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: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -192.699762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.699762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.699762 (E_RNA) where: Base-Base interactions energy: -124.869 where: short stacking energy: -47.394 Base-Backbone interact. energy: -0.881 local terms energy: -67.581504 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -426.979738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.979738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.979738 (E_RNA) where: Base-Base interactions energy: -314.704 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.000 local terms energy: -112.275923 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -33.343 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: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -359.434104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.434104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.434104 (E_RNA) where: Base-Base interactions energy: -255.951 where: short stacking energy: -106.536 Base-Backbone interact. energy: -0.210 local terms energy: -103.273199 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -16.765 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -310.193858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.193858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.193858 (E_RNA) where: Base-Base interactions energy: -232.954 where: short stacking energy: -89.889 Base-Backbone interact. energy: -0.455 local terms energy: -76.784534 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -288.646186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.646186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.646186 (E_RNA) where: Base-Base interactions energy: -204.921 where: short stacking energy: -78.433 Base-Backbone interact. energy: -0.472 local terms energy: -83.253326 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -278.686110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.686110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.686110 (E_RNA) where: Base-Base interactions energy: -186.321 where: short stacking energy: -78.760 Base-Backbone interact. energy: -0.809 local terms energy: -91.555746 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -244.716691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.716691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.716691 (E_RNA) where: Base-Base interactions energy: -180.831 where: short stacking energy: -61.279 Base-Backbone interact. energy: -0.624 local terms energy: -63.261226 where: bonds (distance) C4'-P energy: -6.234 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -237.715280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.715280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.715280 (E_RNA) where: Base-Base interactions energy: -158.699 where: short stacking energy: -64.920 Base-Backbone interact. energy: -0.062 local terms energy: -79.109770 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -12.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -202.048114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.048114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.048114 (E_RNA) where: Base-Base interactions energy: -137.703 where: short stacking energy: -54.453 Base-Backbone interact. energy: -0.671 local terms energy: -65.368203 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -423.489283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.489283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.489283 (E_RNA) where: Base-Base interactions energy: -316.445 where: short stacking energy: -122.153 Base-Backbone interact. energy: -0.638 local terms energy: -106.407060 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -364.001311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.001311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.001311 (E_RNA) where: Base-Base interactions energy: -257.288 where: short stacking energy: -104.622 Base-Backbone interact. energy: 0.717 local terms energy: -107.431077 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -296.103407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.103407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.103407 (E_RNA) where: Base-Base interactions energy: -209.323 where: short stacking energy: -83.157 Base-Backbone interact. energy: 0.150 local terms energy: -86.929937 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -12.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -308.233975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.233975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.233975 (E_RNA) where: Base-Base interactions energy: -219.987 where: short stacking energy: -79.908 Base-Backbone interact. energy: -1.047 local terms energy: -87.745511 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -262.077297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.077297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.077297 (E_RNA) where: Base-Base interactions energy: -184.275 where: short stacking energy: -67.063 Base-Backbone interact. energy: -0.948 local terms energy: -76.854388 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -243.037853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.037853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.037853 (E_RNA) where: Base-Base interactions energy: -168.967 where: short stacking energy: -81.824 Base-Backbone interact. energy: -0.266 local terms energy: -74.694807 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -9.021 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -15.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -232.121057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.121057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.121057 (E_RNA) where: Base-Base interactions energy: -159.799 where: short stacking energy: -65.686 Base-Backbone interact. energy: -0.170 local terms energy: -73.102308 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -200.006801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.006801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.006801 (E_RNA) where: Base-Base interactions energy: -129.575 where: short stacking energy: -55.354 Base-Backbone interact. energy: -0.181 local terms energy: -70.296037 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -418.797959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.797959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.797959 (E_RNA) where: Base-Base interactions energy: -317.646 where: short stacking energy: -119.784 Base-Backbone interact. energy: -0.156 local terms energy: -100.996385 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -353.152375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.152375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.152375 (E_RNA) where: Base-Base interactions energy: -263.421 where: short stacking energy: -106.772 Base-Backbone interact. energy: 0.458 local terms energy: -90.189314 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -292.297040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.297040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.297040 (E_RNA) where: Base-Base interactions energy: -204.129 where: short stacking energy: -86.357 Base-Backbone interact. energy: -0.515 local terms energy: -87.653005 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -8.423 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: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -307.301364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.301364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.301364 (E_RNA) where: Base-Base interactions energy: -225.122 where: short stacking energy: -90.877 Base-Backbone interact. energy: -1.445 local terms energy: -80.733793 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -250.742610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.742610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.742610 (E_RNA) where: Base-Base interactions energy: -171.795 where: short stacking energy: -67.369 Base-Backbone interact. energy: -0.476 local terms energy: -78.471102 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -231.034746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.034746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.034746 (E_RNA) where: Base-Base interactions energy: -152.467 where: short stacking energy: -69.190 Base-Backbone interact. energy: -0.538 local terms energy: -78.029909 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -231.270065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.270065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.270065 (E_RNA) where: Base-Base interactions energy: -174.321 where: short stacking energy: -72.381 Base-Backbone interact. energy: -0.427 local terms energy: -56.616281 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -216.270092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.270092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.270092 (E_RNA) where: Base-Base interactions energy: -143.599 where: short stacking energy: -63.109 Base-Backbone interact. energy: -0.246 local terms energy: -72.424833 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -424.368204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.368204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.368204 (E_RNA) where: Base-Base interactions energy: -316.131 where: short stacking energy: -121.011 Base-Backbone interact. energy: -0.239 local terms energy: -107.998420 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -15.350 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: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -343.019360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.019360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.019360 (E_RNA) where: Base-Base interactions energy: -252.618 where: short stacking energy: -96.216 Base-Backbone interact. energy: -0.101 local terms energy: -90.301015 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -311.495438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.495438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.495438 (E_RNA) where: Base-Base interactions energy: -224.248 where: short stacking energy: -86.841 Base-Backbone interact. energy: -0.749 local terms energy: -86.498447 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -19.624 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: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -292.532982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.532982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.532982 (E_RNA) where: Base-Base interactions energy: -215.859 where: short stacking energy: -88.390 Base-Backbone interact. energy: 5.736 local terms energy: -82.410506 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -17.709 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: 8 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -250.380426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.380426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.380426 (E_RNA) where: Base-Base interactions energy: -170.870 where: short stacking energy: -72.060 Base-Backbone interact. energy: -0.368 local terms energy: -79.142785 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -16.580 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: 6 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -213.291311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.291311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.291311 (E_RNA) where: Base-Base interactions energy: -147.486 where: short stacking energy: -55.220 Base-Backbone interact. energy: -0.394 local terms energy: -66.679753 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -205.542293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.542293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.542293 (E_RNA) where: Base-Base interactions energy: -150.321 where: short stacking energy: -73.953 Base-Backbone interact. energy: 1.726 local terms energy: -56.946697 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -9.815 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -209.673343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.673343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.673343 (E_RNA) where: Base-Base interactions energy: -148.681 where: short stacking energy: -51.228 Base-Backbone interact. energy: -0.086 local terms energy: -60.906833 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -8.350 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -428.130470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.130470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.130470 (E_RNA) where: Base-Base interactions energy: -318.702 where: short stacking energy: -119.515 Base-Backbone interact. energy: -0.007 local terms energy: -109.421737 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -32.967 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: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -356.739517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.739517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.739517 (E_RNA) where: Base-Base interactions energy: -257.886 where: short stacking energy: -97.921 Base-Backbone interact. energy: -0.690 local terms energy: -98.162658 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -26.527 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: 2 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -300.716824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.716824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.716824 (E_RNA) where: Base-Base interactions energy: -214.714 where: short stacking energy: -79.859 Base-Backbone interact. energy: 0.324 local terms energy: -86.326499 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -18.557 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: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -296.735321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.735321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.735321 (E_RNA) where: Base-Base interactions energy: -230.442 where: short stacking energy: -90.764 Base-Backbone interact. energy: 5.481 local terms energy: -72.596355 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -253.285209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.285209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.285209 (E_RNA) where: Base-Base interactions energy: -167.081 where: short stacking energy: -69.251 Base-Backbone interact. energy: -0.097 local terms energy: -86.106871 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -208.134754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.134754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.134754 (E_RNA) where: Base-Base interactions energy: -143.980 where: short stacking energy: -51.391 Base-Backbone interact. energy: -0.499 local terms energy: -63.656037 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -216.433886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.433886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.433886 (E_RNA) where: Base-Base interactions energy: -149.139 where: short stacking energy: -58.199 Base-Backbone interact. energy: -0.354 local terms energy: -67.889234 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -195.279921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.279921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.279921 (E_RNA) where: Base-Base interactions energy: -141.570 where: short stacking energy: -56.704 Base-Backbone interact. energy: -0.123 local terms energy: -53.586495 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -8.784 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: 464 Temperature: 0.900000 Total energy: -419.474499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.474499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.474499 (E_RNA) where: Base-Base interactions energy: -308.629 where: short stacking energy: -114.969 Base-Backbone interact. energy: -0.239 local terms energy: -110.606196 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -371.763800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.763800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.763800 (E_RNA) where: Base-Base interactions energy: -272.170 where: short stacking energy: -101.669 Base-Backbone interact. energy: -0.303 local terms energy: -99.291543 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -25.571 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: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -317.945485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.945485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.945485 (E_RNA) where: Base-Base interactions energy: -224.756 where: short stacking energy: -83.419 Base-Backbone interact. energy: 0.038 local terms energy: -93.227374 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -22.196 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: 4 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -297.039078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.039078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.039078 (E_RNA) where: Base-Base interactions energy: -210.418 where: short stacking energy: -79.941 Base-Backbone interact. energy: -0.652 local terms energy: -86.665429 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -266.115205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.115205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.115205 (E_RNA) where: Base-Base interactions energy: -181.239 where: short stacking energy: -72.121 Base-Backbone interact. energy: -0.058 local terms energy: -84.817644 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -18.845 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: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -216.149205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.149205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.149205 (E_RNA) where: Base-Base interactions energy: -144.766 where: short stacking energy: -73.070 Base-Backbone interact. energy: 0.194 local terms energy: -71.576967 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -7.580 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: 5 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -223.420892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.420892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.420892 (E_RNA) where: Base-Base interactions energy: -154.855 where: short stacking energy: -53.268 Base-Backbone interact. energy: -0.271 local terms energy: -68.294378 where: bonds (distance) C4'-P energy: -9.544 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -203.445387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.445387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.445387 (E_RNA) where: Base-Base interactions energy: -133.858 where: short stacking energy: -54.514 Base-Backbone interact. energy: -0.249 local terms energy: -70.041481 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -420.471579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.471579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.471579 (E_RNA) where: Base-Base interactions energy: -311.098 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.044 local terms energy: -109.330347 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -361.393588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.393588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.393588 (E_RNA) where: Base-Base interactions energy: -265.454 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.037 local terms energy: -95.902155 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -23.415 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: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -303.583208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.583208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.583208 (E_RNA) where: Base-Base interactions energy: -217.846 where: short stacking energy: -82.054 Base-Backbone interact. energy: 2.085 local terms energy: -87.822903 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -288.728473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.728473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.728473 (E_RNA) where: Base-Base interactions energy: -211.623 where: short stacking energy: -92.353 Base-Backbone interact. energy: 0.231 local terms energy: -78.025801 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -12.252 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: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -252.205576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.205576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.205576 (E_RNA) where: Base-Base interactions energy: -178.955 where: short stacking energy: -71.383 Base-Backbone interact. energy: 0.008 local terms energy: -73.259106 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -13.062 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: 5 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -214.832031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.832031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.832031 (E_RNA) where: Base-Base interactions energy: -146.746 where: short stacking energy: -63.959 Base-Backbone interact. energy: -0.400 local terms energy: -67.685377 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -231.676358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.676358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.676358 (E_RNA) where: Base-Base interactions energy: -165.563 where: short stacking energy: -69.368 Base-Backbone interact. energy: -0.402 local terms energy: -66.055581 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -220.995956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.995956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.995956 (E_RNA) where: Base-Base interactions energy: -157.978 where: short stacking energy: -63.202 Base-Backbone interact. energy: -0.307 local terms energy: -62.710427 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -2.391 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -425.722059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.722059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.722059 (E_RNA) where: Base-Base interactions energy: -319.077 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.001 local terms energy: -106.644592 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -356.387239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.387239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.387239 (E_RNA) where: Base-Base interactions energy: -267.018 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.155 local terms energy: -89.214467 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -319.006324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.006324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.006324 (E_RNA) where: Base-Base interactions energy: -222.661 where: short stacking energy: -84.797 Base-Backbone interact. energy: -0.620 local terms energy: -95.725956 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -302.069814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.069814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.069814 (E_RNA) where: Base-Base interactions energy: -207.190 where: short stacking energy: -81.554 Base-Backbone interact. energy: -1.484 local terms energy: -93.396027 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -230.039890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.039890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.039890 (E_RNA) where: Base-Base interactions energy: -155.830 where: short stacking energy: -65.999 Base-Backbone interact. energy: -0.843 local terms energy: -74.023258 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -11.559 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: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -248.206177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.206177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.206177 (E_RNA) where: Base-Base interactions energy: -177.662 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.006 local terms energy: -71.201644 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -234.642508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.642508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.642508 (E_RNA) where: Base-Base interactions energy: -166.563 where: short stacking energy: -74.241 Base-Backbone interact. energy: -0.383 local terms energy: -67.697250 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -15.041 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: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -226.223499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.223499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.223499 (E_RNA) where: Base-Base interactions energy: -168.570 where: short stacking energy: -67.941 Base-Backbone interact. energy: -0.503 local terms energy: -57.150560 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -12.086 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: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -421.658865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.658865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.658865 (E_RNA) where: Base-Base interactions energy: -315.501 where: short stacking energy: -116.016 Base-Backbone interact. energy: -0.002 local terms energy: -106.155504 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -365.346561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.346561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.346561 (E_RNA) where: Base-Base interactions energy: -275.100 where: short stacking energy: -107.653 Base-Backbone interact. energy: -0.036 local terms energy: -90.210377 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -24.031 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: 2 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -310.346154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.346154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.346154 (E_RNA) where: Base-Base interactions energy: -228.016 where: short stacking energy: -82.009 Base-Backbone interact. energy: 0.832 local terms energy: -83.162152 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -20.546 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: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -305.893047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.893047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.893047 (E_RNA) where: Base-Base interactions energy: -218.984 where: short stacking energy: -92.373 Base-Backbone interact. energy: -0.627 local terms energy: -86.281624 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -19.983 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: 5 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -215.587297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.587297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.587297 (E_RNA) where: Base-Base interactions energy: -151.987 where: short stacking energy: -67.527 Base-Backbone interact. energy: 1.425 local terms energy: -65.024472 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -12.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -268.039170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.039170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.039170 (E_RNA) where: Base-Base interactions energy: -190.314 where: short stacking energy: -81.062 Base-Backbone interact. energy: -0.064 local terms energy: -77.660633 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -231.047068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.047068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.047068 (E_RNA) where: Base-Base interactions energy: -157.529 where: short stacking energy: -76.331 Base-Backbone interact. energy: 0.934 local terms energy: -74.595068 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -223.249628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.249628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.249628 (E_RNA) where: Base-Base interactions energy: -146.877 where: short stacking energy: -59.879 Base-Backbone interact. energy: -1.536 local terms energy: -74.837248 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -9.887 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: 468 Temperature: 0.900000 Total energy: -415.730029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.730029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.730029 (E_RNA) where: Base-Base interactions energy: -306.672 where: short stacking energy: -114.072 Base-Backbone interact. energy: -0.122 local terms energy: -108.935682 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -360.472037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.472037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.472037 (E_RNA) where: Base-Base interactions energy: -258.033 where: short stacking energy: -95.481 Base-Backbone interact. energy: 1.230 local terms energy: -104.656810 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -304.128688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.128688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.128688 (E_RNA) where: Base-Base interactions energy: -213.969 where: short stacking energy: -76.434 Base-Backbone interact. energy: -0.446 local terms energy: -89.714629 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -309.943583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.943583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.943583 (E_RNA) where: Base-Base interactions energy: -227.828 where: short stacking energy: -93.884 Base-Backbone interact. energy: -0.689 local terms energy: -81.426942 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -2.995 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -266.585692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.585692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.585692 (E_RNA) where: Base-Base interactions energy: -190.553 where: short stacking energy: -75.576 Base-Backbone interact. energy: -0.029 local terms energy: -76.003923 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -209.129416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.129416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.129416 (E_RNA) where: Base-Base interactions energy: -146.038 where: short stacking energy: -58.231 Base-Backbone interact. energy: -1.242 local terms energy: -62.195536 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -252.023520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.023520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.023520 (E_RNA) where: Base-Base interactions energy: -178.537 where: short stacking energy: -67.917 Base-Backbone interact. energy: 1.771 local terms energy: -75.257515 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -12.150 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -219.807346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.807346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.807346 (E_RNA) where: Base-Base interactions energy: -154.581 where: short stacking energy: -66.308 Base-Backbone interact. energy: -0.809 local terms energy: -64.416893 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -411.835803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.835803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.835803 (E_RNA) where: Base-Base interactions energy: -312.147 where: short stacking energy: -119.665 Base-Backbone interact. energy: -0.041 local terms energy: -99.647957 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -366.871938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.871938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.871938 (E_RNA) where: Base-Base interactions energy: -276.819 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.067 local terms energy: -89.986459 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -11.218 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -26.339 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: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -309.366837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.366837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.366837 (E_RNA) where: Base-Base interactions energy: -222.587 where: short stacking energy: -90.176 Base-Backbone interact. energy: -0.486 local terms energy: -86.293913 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -17.242 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: 469 Temperature: 1.092857 Total energy: -277.204169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.204169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.204169 (E_RNA) where: Base-Base interactions energy: -196.918 where: short stacking energy: -84.640 Base-Backbone interact. energy: 0.255 local terms energy: -80.540891 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -15.853 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: 2 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -280.359276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.359276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.359276 (E_RNA) where: Base-Base interactions energy: -193.723 where: short stacking energy: -74.101 Base-Backbone interact. energy: -0.551 local terms energy: -86.085418 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -15.062 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: 6 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -260.030837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.030837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.030837 (E_RNA) where: Base-Base interactions energy: -192.973 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.569 local terms energy: -67.286136 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -211.407087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.407087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.407087 (E_RNA) where: Base-Base interactions energy: -141.995 where: short stacking energy: -59.422 Base-Backbone interact. energy: -0.366 local terms energy: -69.413150 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -235.852194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.852194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.852194 (E_RNA) where: Base-Base interactions energy: -155.236 where: short stacking energy: -65.870 Base-Backbone interact. energy: -0.973 local terms energy: -79.643464 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -13.219 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: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -420.637389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.637389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.637389 (E_RNA) where: Base-Base interactions energy: -320.402 where: short stacking energy: -124.630 Base-Backbone interact. energy: -0.082 local terms energy: -100.152917 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -8.785 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: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -363.695662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.695662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.695662 (E_RNA) where: Base-Base interactions energy: -263.861 where: short stacking energy: -102.179 Base-Backbone interact. energy: -0.002 local terms energy: -99.832758 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -288.183363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.183363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.183363 (E_RNA) where: Base-Base interactions energy: -204.344 where: short stacking energy: -80.395 Base-Backbone interact. energy: -0.058 local terms energy: -83.781048 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -14.678 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: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -293.629499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.629499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.629499 (E_RNA) where: Base-Base interactions energy: -206.152 where: short stacking energy: -82.110 Base-Backbone interact. energy: -0.391 local terms energy: -87.086145 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -269.989560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.989560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.989560 (E_RNA) where: Base-Base interactions energy: -188.454 where: short stacking energy: -78.807 Base-Backbone interact. energy: -0.032 local terms energy: -81.503716 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -264.593568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.593568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.593568 (E_RNA) where: Base-Base interactions energy: -187.704 where: short stacking energy: -69.226 Base-Backbone interact. energy: -1.728 local terms energy: -75.161523 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -9.646 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: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -220.852856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.852856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.852856 (E_RNA) where: Base-Base interactions energy: -156.223 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.321 local terms energy: -64.309315 where: bonds (distance) C4'-P energy: -9.847 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -203.992061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.992061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.992061 (E_RNA) where: Base-Base interactions energy: -132.983 where: short stacking energy: -51.546 Base-Backbone interact. energy: -0.723 local terms energy: -70.285591 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -9.807 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: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -416.885474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.885474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.885474 (E_RNA) where: Base-Base interactions energy: -316.792 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.045 local terms energy: -100.048159 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -359.951899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.951899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.951899 (E_RNA) where: Base-Base interactions energy: -256.751 where: short stacking energy: -107.371 Base-Backbone interact. energy: 0.030 local terms energy: -103.231166 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -293.894840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.894840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.894840 (E_RNA) where: Base-Base interactions energy: -211.998 where: short stacking energy: -82.231 Base-Backbone interact. energy: -0.288 local terms energy: -81.608801 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -13.508 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: 2 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -267.430550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.430550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.430550 (E_RNA) where: Base-Base interactions energy: -195.362 where: short stacking energy: -76.224 Base-Backbone interact. energy: -0.180 local terms energy: -71.889264 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -280.703175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.703175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.703175 (E_RNA) where: Base-Base interactions energy: -205.366 where: short stacking energy: -74.751 Base-Backbone interact. energy: 2.626 local terms energy: -77.962982 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -13.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -238.074960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.074960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.074960 (E_RNA) where: Base-Base interactions energy: -182.636 where: short stacking energy: -74.514 Base-Backbone interact. energy: -0.449 local terms energy: -54.989522 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -3.872 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -228.815951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.815951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.815951 (E_RNA) where: Base-Base interactions energy: -151.134 where: short stacking energy: -66.225 Base-Backbone interact. energy: -0.022 local terms energy: -77.659721 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -202.772407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.772407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.772407 (E_RNA) where: Base-Base interactions energy: -143.453 where: short stacking energy: -66.846 Base-Backbone interact. energy: -0.950 local terms energy: -58.395632 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -11.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -419.162167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.162167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.162167 (E_RNA) where: Base-Base interactions energy: -316.457 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.696 local terms energy: -102.009862 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -373.659908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.659908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.659908 (E_RNA) where: Base-Base interactions energy: -268.926 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.278 local terms energy: -104.455532 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -284.208792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.208792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.208792 (E_RNA) where: Base-Base interactions energy: -200.581 where: short stacking energy: -78.765 Base-Backbone interact. energy: -0.301 local terms energy: -83.327082 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -16.336 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: 8 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -281.033543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.033543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.033543 (E_RNA) where: Base-Base interactions energy: -199.692 where: short stacking energy: -82.053 Base-Backbone interact. energy: -0.004 local terms energy: -81.337782 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -16.115 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: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -279.805278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.805278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.805278 (E_RNA) where: Base-Base interactions energy: -186.448 where: short stacking energy: -77.426 Base-Backbone interact. energy: -0.717 local terms energy: -92.640529 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -252.169321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.169321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.169321 (E_RNA) where: Base-Base interactions energy: -174.185 where: short stacking energy: -68.033 Base-Backbone interact. energy: -0.586 local terms energy: -78.120949 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -218.221244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.221244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.221244 (E_RNA) where: Base-Base interactions energy: -150.423 where: short stacking energy: -65.457 Base-Backbone interact. energy: 0.123 local terms energy: -67.921062 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -10.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -207.368997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.368997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.368997 (E_RNA) where: Base-Base interactions energy: -139.653 where: short stacking energy: -56.810 Base-Backbone interact. energy: -0.906 local terms energy: -66.810356 where: bonds (distance) C4'-P energy: -9.055 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -6.060 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: 473 Temperature: 0.900000 Total energy: -427.245060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.245060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.245060 (E_RNA) where: Base-Base interactions energy: -315.282 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.041 local terms energy: -111.921688 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -373.467919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.467919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.467919 (E_RNA) where: Base-Base interactions energy: -274.982 where: short stacking energy: -112.121 Base-Backbone interact. energy: -0.067 local terms energy: -98.419019 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -29.660 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: 2 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -279.037194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.037194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.037194 (E_RNA) where: Base-Base interactions energy: -208.231 where: short stacking energy: -81.002 Base-Backbone interact. energy: -0.010 local terms energy: -70.796533 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -288.001884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.001884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.001884 (E_RNA) where: Base-Base interactions energy: -198.088 where: short stacking energy: -80.677 Base-Backbone interact. energy: -1.000 local terms energy: -88.913640 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -16.741 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: 473 Temperature: 1.157143 Total energy: -260.371172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.371172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.371172 (E_RNA) where: Base-Base interactions energy: -191.438 where: short stacking energy: -81.967 Base-Backbone interact. energy: -0.805 local terms energy: -68.128901 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -16.342 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: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -268.372433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.372433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.372433 (E_RNA) where: Base-Base interactions energy: -188.754 where: short stacking energy: -71.014 Base-Backbone interact. energy: -0.585 local terms energy: -79.033182 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -234.447261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.447261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.447261 (E_RNA) where: Base-Base interactions energy: -149.593 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.214 local terms energy: -84.640204 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -208.664770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.664770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.664770 (E_RNA) where: Base-Base interactions energy: -139.945 where: short stacking energy: -55.902 Base-Backbone interact. energy: -0.383 local terms energy: -70.600663 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -9.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -414.459002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.459002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.459002 (E_RNA) where: Base-Base interactions energy: -311.050 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.000 local terms energy: -103.408606 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -31.230 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: 474 Temperature: 0.964286 Total energy: -356.843907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.843907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.843907 (E_RNA) where: Base-Base interactions energy: -260.695 where: short stacking energy: -103.787 Base-Backbone interact. energy: 0.264 local terms energy: -96.412215 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -28.169 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: 2 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -288.266024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.266024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.266024 (E_RNA) where: Base-Base interactions energy: -210.185 where: short stacking energy: -82.580 Base-Backbone interact. energy: -0.237 local terms energy: -77.844022 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -275.797975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.797975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.797975 (E_RNA) where: Base-Base interactions energy: -192.406 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.438 local terms energy: -82.954685 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -17.941 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: 474 Temperature: 1.157143 Total energy: -267.754706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.754706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.754706 (E_RNA) where: Base-Base interactions energy: -200.336 where: short stacking energy: -80.122 Base-Backbone interact. energy: -0.358 local terms energy: -67.965543 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -6.256 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -244.678661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.678661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.678661 (E_RNA) where: Base-Base interactions energy: -170.831 where: short stacking energy: -64.270 Base-Backbone interact. energy: -0.537 local terms energy: -73.311172 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -11.945 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: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -219.926548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.926548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.926548 (E_RNA) where: Base-Base interactions energy: -149.191 where: short stacking energy: -66.026 Base-Backbone interact. energy: -0.460 local terms energy: -70.275632 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -237.682474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.682474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.682474 (E_RNA) where: Base-Base interactions energy: -165.594 where: short stacking energy: -73.406 Base-Backbone interact. energy: -0.137 local terms energy: -71.951551 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -424.727953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.727953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.727953 (E_RNA) where: Base-Base interactions energy: -321.513 where: short stacking energy: -123.074 Base-Backbone interact. energy: -0.041 local terms energy: -103.173415 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -357.349797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.349797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.349797 (E_RNA) where: Base-Base interactions energy: -250.492 where: short stacking energy: -98.711 Base-Backbone interact. energy: -0.045 local terms energy: -106.812784 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -285.046292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.046292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.046292 (E_RNA) where: Base-Base interactions energy: -203.129 where: short stacking energy: -78.259 Base-Backbone interact. energy: -0.243 local terms energy: -83.872444 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -260.025509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.025509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.025509 (E_RNA) where: Base-Base interactions energy: -180.209 where: short stacking energy: -66.829 Base-Backbone interact. energy: 0.480 local terms energy: -80.296972 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -6.696 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: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -294.131364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.131364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.131364 (E_RNA) where: Base-Base interactions energy: -209.769 where: short stacking energy: -75.094 Base-Backbone interact. energy: -0.611 local terms energy: -83.750652 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -17.180 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: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -227.510477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.510477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.510477 (E_RNA) where: Base-Base interactions energy: -152.208 where: short stacking energy: -69.207 Base-Backbone interact. energy: 0.384 local terms energy: -75.687196 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -13.157 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: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -251.944934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.944934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.944934 (E_RNA) where: Base-Base interactions energy: -182.744 where: short stacking energy: -75.376 Base-Backbone interact. energy: 4.357 local terms energy: -73.557877 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -220.129045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.129045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.129045 (E_RNA) where: Base-Base interactions energy: -142.100 where: short stacking energy: -60.761 Base-Backbone interact. energy: -0.356 local terms energy: -77.898830 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -421.322351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.322351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.322351 (E_RNA) where: Base-Base interactions energy: -315.047 where: short stacking energy: -122.701 Base-Backbone interact. energy: -0.001 local terms energy: -106.273728 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -352.042840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.042840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.042840 (E_RNA) where: Base-Base interactions energy: -260.410 where: short stacking energy: -111.041 Base-Backbone interact. energy: -0.487 local terms energy: -91.145293 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -25.157 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: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -272.871916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.871916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.871916 (E_RNA) where: Base-Base interactions energy: -191.071 where: short stacking energy: -70.726 Base-Backbone interact. energy: 0.707 local terms energy: -82.507596 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -300.252692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.252692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.252692 (E_RNA) where: Base-Base interactions energy: -218.015 where: short stacking energy: -88.514 Base-Backbone interact. energy: -0.051 local terms energy: -82.186076 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -15.160 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: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -271.833160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.833160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.833160 (E_RNA) where: Base-Base interactions energy: -186.851 where: short stacking energy: -69.860 Base-Backbone interact. energy: 0.049 local terms energy: -85.031177 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -12.744 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: 5 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -206.260299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.260299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.260299 (E_RNA) where: Base-Base interactions energy: -139.031 where: short stacking energy: -57.416 Base-Backbone interact. energy: -1.863 local terms energy: -65.366429 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -266.042617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.042617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.042617 (E_RNA) where: Base-Base interactions energy: -192.065 where: short stacking energy: -74.027 Base-Backbone interact. energy: 0.857 local terms energy: -74.835077 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -220.151664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.151664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.151664 (E_RNA) where: Base-Base interactions energy: -147.229 where: short stacking energy: -65.476 Base-Backbone interact. energy: -0.603 local terms energy: -72.319773 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -420.318650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.318650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.318650 (E_RNA) where: Base-Base interactions energy: -314.477 where: short stacking energy: -118.482 Base-Backbone interact. energy: -0.001 local terms energy: -105.841377 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -31.106 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: 3 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -357.270278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.270278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.270278 (E_RNA) where: Base-Base interactions energy: -259.047 where: short stacking energy: -106.448 Base-Backbone interact. energy: -0.062 local terms energy: -98.227873 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -261.514447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.514447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.514447 (E_RNA) where: Base-Base interactions energy: -189.946 where: short stacking energy: -65.445 Base-Backbone interact. energy: -0.453 local terms energy: -71.115901 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -9.508 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: 2 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -287.154000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.154000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.154000 (E_RNA) where: Base-Base interactions energy: -208.295 where: short stacking energy: -74.108 Base-Backbone interact. energy: 3.972 local terms energy: -83.040230 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -260.988152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.988152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.988152 (E_RNA) where: Base-Base interactions energy: -188.294 where: short stacking energy: -74.493 Base-Backbone interact. energy: -1.033 local terms energy: -71.661212 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -10.603 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: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -264.495868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.495868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.495868 (E_RNA) where: Base-Base interactions energy: -200.493 where: short stacking energy: -75.639 Base-Backbone interact. energy: 1.355 local terms energy: -65.358661 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -209.711169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.711169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.711169 (E_RNA) where: Base-Base interactions energy: -146.436 where: short stacking energy: -59.082 Base-Backbone interact. energy: 0.752 local terms energy: -64.026430 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -230.153234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.153234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.153234 (E_RNA) where: Base-Base interactions energy: -153.561 where: short stacking energy: -64.228 Base-Backbone interact. energy: -0.895 local terms energy: -75.728494 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -425.875598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.875598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.875598 (E_RNA) where: Base-Base interactions energy: -322.460 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.001 local terms energy: -103.414752 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -16.220 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: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -363.369201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.369201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.369201 (E_RNA) where: Base-Base interactions energy: -266.076 where: short stacking energy: -109.754 Base-Backbone interact. energy: -0.079 local terms energy: -97.214520 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -25.391 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: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -290.184595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.184595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.184595 (E_RNA) where: Base-Base interactions energy: -205.113 where: short stacking energy: -77.657 Base-Backbone interact. energy: -0.237 local terms energy: -84.956260 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -289.763135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.763135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.763135 (E_RNA) where: Base-Base interactions energy: -200.769 where: short stacking energy: -87.092 Base-Backbone interact. energy: -0.127 local terms energy: -88.867535 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -281.728635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.728635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.728635 (E_RNA) where: Base-Base interactions energy: -202.998 where: short stacking energy: -84.150 Base-Backbone interact. energy: -1.638 local terms energy: -77.092533 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -259.029539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.029539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.029539 (E_RNA) where: Base-Base interactions energy: -186.008 where: short stacking energy: -76.013 Base-Backbone interact. energy: -0.340 local terms energy: -72.681628 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -8.739 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -239.947439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.947439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.947439 (E_RNA) where: Base-Base interactions energy: -156.324 where: short stacking energy: -72.719 Base-Backbone interact. energy: -0.204 local terms energy: -83.419505 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -14.841 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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -205.334138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.334138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.334138 (E_RNA) where: Base-Base interactions energy: -133.417 where: short stacking energy: -56.122 Base-Backbone interact. energy: -0.405 local terms energy: -71.511947 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -11.751 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: 479 Temperature: 0.900000 Total energy: -419.075834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.075834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.075834 (E_RNA) where: Base-Base interactions energy: -312.526 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.000 local terms energy: -106.549918 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -370.345251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.345251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.345251 (E_RNA) where: Base-Base interactions energy: -269.975 where: short stacking energy: -106.582 Base-Backbone interact. energy: -0.195 local terms energy: -100.175444 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -296.088080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.088080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.088080 (E_RNA) where: Base-Base interactions energy: -212.803 where: short stacking energy: -81.225 Base-Backbone interact. energy: -0.943 local terms energy: -82.753696 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -13.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -286.638230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.638230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.638230 (E_RNA) where: Base-Base interactions energy: -206.140 where: short stacking energy: -73.095 Base-Backbone interact. energy: -0.206 local terms energy: -80.516708 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -293.955234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.955234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.955234 (E_RNA) where: Base-Base interactions energy: -211.593 where: short stacking energy: -93.387 Base-Backbone interact. energy: 1.076 local terms energy: -83.437549 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -266.064883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.064883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.064883 (E_RNA) where: Base-Base interactions energy: -186.980 where: short stacking energy: -75.283 Base-Backbone interact. energy: 1.009 local terms energy: -80.093883 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -236.213224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.213224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.213224 (E_RNA) where: Base-Base interactions energy: -157.759 where: short stacking energy: -62.992 Base-Backbone interact. energy: -0.248 local terms energy: -79.555399 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -218.031710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.031710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.031710 (E_RNA) where: Base-Base interactions energy: -149.023 where: short stacking energy: -65.020 Base-Backbone interact. energy: -0.221 local terms energy: -68.786812 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -424.844594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.844594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.844594 (E_RNA) where: Base-Base interactions energy: -320.806 where: short stacking energy: -120.963 Base-Backbone interact. energy: -0.000 local terms energy: -104.038358 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -383.197710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.197710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.197710 (E_RNA) where: Base-Base interactions energy: -274.068 where: short stacking energy: -108.047 Base-Backbone interact. energy: -0.174 local terms energy: -108.955810 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -29.743 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: 2 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -306.300416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.300416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.300416 (E_RNA) where: Base-Base interactions energy: -226.093 where: short stacking energy: -83.970 Base-Backbone interact. energy: -0.100 local terms energy: -80.107295 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -17.331 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: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -281.067374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.067374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.067374 (E_RNA) where: Base-Base interactions energy: -201.833 where: short stacking energy: -84.661 Base-Backbone interact. energy: 1.014 local terms energy: -80.581681 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -262.729823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.729823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.729823 (E_RNA) where: Base-Base interactions energy: -183.643 where: short stacking energy: -75.382 Base-Backbone interact. energy: -0.282 local terms energy: -78.804647 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -263.600765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.600765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.600765 (E_RNA) where: Base-Base interactions energy: -188.458 where: short stacking energy: -72.440 Base-Backbone interact. energy: 0.085 local terms energy: -75.227806 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -219.308098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.308098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.308098 (E_RNA) where: Base-Base interactions energy: -145.849 where: short stacking energy: -69.382 Base-Backbone interact. energy: -0.089 local terms energy: -73.370291 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -9.485 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: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -216.037263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.037263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.037263 (E_RNA) where: Base-Base interactions energy: -150.224 where: short stacking energy: -65.201 Base-Backbone interact. energy: 2.633 local terms energy: -68.445748 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -420.924346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.924346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.924346 (E_RNA) where: Base-Base interactions energy: -315.864 where: short stacking energy: -120.104 Base-Backbone interact. energy: -0.010 local terms energy: -105.050364 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -12.396 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: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -391.385432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.385432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.385432 (E_RNA) where: Base-Base interactions energy: -282.779 where: short stacking energy: -110.023 Base-Backbone interact. energy: -0.001 local terms energy: -108.605028 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -29.201 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: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -299.632621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.632621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.632621 (E_RNA) where: Base-Base interactions energy: -219.029 where: short stacking energy: -77.016 Base-Backbone interact. energy: -0.818 local terms energy: -79.784920 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -18.817 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: 4 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -278.602009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.602009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.602009 (E_RNA) where: Base-Base interactions energy: -202.810 where: short stacking energy: -78.953 Base-Backbone interact. energy: -0.219 local terms energy: -75.572716 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -276.962618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.962618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.962618 (E_RNA) where: Base-Base interactions energy: -190.358 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.407 local terms energy: -86.198150 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -262.408007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.408007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.408007 (E_RNA) where: Base-Base interactions energy: -183.515 where: short stacking energy: -68.538 Base-Backbone interact. energy: -0.104 local terms energy: -78.889367 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -12.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -212.437380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.437380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.437380 (E_RNA) where: Base-Base interactions energy: -139.194 where: short stacking energy: -57.509 Base-Backbone interact. energy: 0.122 local terms energy: -73.365359 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -205.692808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.692808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.692808 (E_RNA) where: Base-Base interactions energy: -137.820 where: short stacking energy: -60.254 Base-Backbone interact. energy: -0.953 local terms energy: -66.919667 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -413.972698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.972698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.972698 (E_RNA) where: Base-Base interactions energy: -319.488 where: short stacking energy: -119.954 Base-Backbone interact. energy: -0.000 local terms energy: -94.484498 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -389.303124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.303124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.303124 (E_RNA) where: Base-Base interactions energy: -291.426 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.240 local terms energy: -97.636456 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -27.415 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: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -293.640997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.640997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.640997 (E_RNA) where: Base-Base interactions energy: -211.718 where: short stacking energy: -77.617 Base-Backbone interact. energy: -0.160 local terms energy: -81.762781 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -19.242 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: 4 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -276.171546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.171546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.171546 (E_RNA) where: Base-Base interactions energy: -200.637 where: short stacking energy: -87.051 Base-Backbone interact. energy: -0.371 local terms energy: -75.163451 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -1.870 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -277.536235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.536235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.536235 (E_RNA) where: Base-Base interactions energy: -187.011 where: short stacking energy: -85.305 Base-Backbone interact. energy: 0.027 local terms energy: -90.551508 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -254.836477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.836477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.836477 (E_RNA) where: Base-Base interactions energy: -176.432 where: short stacking energy: -62.794 Base-Backbone interact. energy: 0.385 local terms energy: -78.788907 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -10.749 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: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -202.402298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.402298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.402298 (E_RNA) where: Base-Base interactions energy: -143.378 where: short stacking energy: -56.302 Base-Backbone interact. energy: -0.150 local terms energy: -59.576366 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -3.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -200.099149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.099149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.099149 (E_RNA) where: Base-Base interactions energy: -137.126 where: short stacking energy: -53.995 Base-Backbone interact. energy: 0.643 local terms energy: -63.616328 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -428.373319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.373319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.373319 (E_RNA) where: Base-Base interactions energy: -319.287 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.000 local terms energy: -109.376542 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -378.441888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.441888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.441888 (E_RNA) where: Base-Base interactions energy: -276.133 where: short stacking energy: -112.522 Base-Backbone interact. energy: -0.013 local terms energy: -102.296473 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -280.184337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.184337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.184337 (E_RNA) where: Base-Base interactions energy: -205.839 where: short stacking energy: -78.954 Base-Backbone interact. energy: -0.609 local terms energy: -73.736326 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -269.155393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.155393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.155393 (E_RNA) where: Base-Base interactions energy: -188.040 where: short stacking energy: -74.776 Base-Backbone interact. energy: 0.214 local terms energy: -81.329689 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -283.782840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.782840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.782840 (E_RNA) where: Base-Base interactions energy: -197.510 where: short stacking energy: -80.946 Base-Backbone interact. energy: -0.360 local terms energy: -85.912581 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -17.271 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: 6 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -271.456545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.456545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.456545 (E_RNA) where: Base-Base interactions energy: -186.451 where: short stacking energy: -77.934 Base-Backbone interact. energy: 0.079 local terms energy: -86.883425 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -217.169823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.169823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.169823 (E_RNA) where: Base-Base interactions energy: -151.298 where: short stacking energy: -62.020 Base-Backbone interact. energy: 0.268 local terms energy: -66.139810 where: bonds (distance) C4'-P energy: -8.518 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -8.636 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: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -207.289290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.289290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.289290 (E_RNA) where: Base-Base interactions energy: -138.016 where: short stacking energy: -61.723 Base-Backbone interact. energy: -0.318 local terms energy: -68.955160 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -427.674442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.674442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.674442 (E_RNA) where: Base-Base interactions energy: -320.839 where: short stacking energy: -121.898 Base-Backbone interact. energy: -0.122 local terms energy: -107.207834 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -381.080388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.080388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.080388 (E_RNA) where: Base-Base interactions energy: -278.764 where: short stacking energy: -112.125 Base-Backbone interact. energy: -0.006 local terms energy: -102.310897 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -28.421 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: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -283.874790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.874790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.874790 (E_RNA) where: Base-Base interactions energy: -198.221 where: short stacking energy: -81.502 Base-Backbone interact. energy: 0.080 local terms energy: -85.734471 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -17.234 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: 2 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -291.314803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.314803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.314803 (E_RNA) where: Base-Base interactions energy: -200.921 where: short stacking energy: -79.795 Base-Backbone interact. energy: -0.248 local terms energy: -90.145874 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -291.599846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.599846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.599846 (E_RNA) where: Base-Base interactions energy: -208.861 where: short stacking energy: -82.220 Base-Backbone interact. energy: -1.039 local terms energy: -81.700189 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -20.661 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: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -265.901495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.901495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.901495 (E_RNA) where: Base-Base interactions energy: -183.821 where: short stacking energy: -69.180 Base-Backbone interact. energy: 0.267 local terms energy: -82.629448 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -12.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -226.146177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.146177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.146177 (E_RNA) where: Base-Base interactions energy: -150.749 where: short stacking energy: -63.838 Base-Backbone interact. energy: 0.565 local terms energy: -75.962825 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -212.351453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.351453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.351453 (E_RNA) where: Base-Base interactions energy: -137.555 where: short stacking energy: -58.211 Base-Backbone interact. energy: -0.064 local terms energy: -75.729136 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -430.577018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.577018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.577018 (E_RNA) where: Base-Base interactions energy: -321.682 where: short stacking energy: -125.294 Base-Backbone interact. energy: -0.001 local terms energy: -108.894088 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -391.322677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.322677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.322677 (E_RNA) where: Base-Base interactions energy: -286.007 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.030 local terms energy: -105.285224 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -30.102 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: 8 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -276.790648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.790648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.790648 (E_RNA) where: Base-Base interactions energy: -200.371 where: short stacking energy: -78.136 Base-Backbone interact. energy: 1.596 local terms energy: -78.015609 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -17.151 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: 2 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -286.165150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.165150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.165150 (E_RNA) where: Base-Base interactions energy: -195.435 where: short stacking energy: -81.076 Base-Backbone interact. energy: -1.369 local terms energy: -89.560372 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -273.890853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.890853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.890853 (E_RNA) where: Base-Base interactions energy: -200.028 where: short stacking energy: -79.353 Base-Backbone interact. energy: -0.099 local terms energy: -75.060208 where: bonds (distance) C4'-P energy: -9.907 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -262.835045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.835045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.835045 (E_RNA) where: Base-Base interactions energy: -182.269 where: short stacking energy: -70.468 Base-Backbone interact. energy: -0.302 local terms energy: -80.378395 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -241.877519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.877519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.877519 (E_RNA) where: Base-Base interactions energy: -170.610 where: short stacking energy: -76.890 Base-Backbone interact. energy: -0.596 local terms energy: -70.671466 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -213.123912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.123912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.123912 (E_RNA) where: Base-Base interactions energy: -150.298 where: short stacking energy: -59.073 Base-Backbone interact. energy: -0.162 local terms energy: -62.813433 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -427.261264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.261264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.261264 (E_RNA) where: Base-Base interactions energy: -313.006 where: short stacking energy: -119.351 Base-Backbone interact. energy: -0.000 local terms energy: -114.255613 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -32.964 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: 3 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -384.162844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.162844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.162844 (E_RNA) where: Base-Base interactions energy: -282.216 where: short stacking energy: -113.445 Base-Backbone interact. energy: -0.003 local terms energy: -101.946241 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -287.370562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.370562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.370562 (E_RNA) where: Base-Base interactions energy: -209.805 where: short stacking energy: -76.615 Base-Backbone interact. energy: -0.531 local terms energy: -79.218794 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -274.248487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.248487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.248487 (E_RNA) where: Base-Base interactions energy: -200.027 where: short stacking energy: -81.002 Base-Backbone interact. energy: -0.510 local terms energy: -73.711328 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -17.330 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: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -284.176665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.176665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.176665 (E_RNA) where: Base-Base interactions energy: -200.944 where: short stacking energy: -77.394 Base-Backbone interact. energy: -0.780 local terms energy: -83.330953 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -267.848285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.848285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.848285 (E_RNA) where: Base-Base interactions energy: -195.393 where: short stacking energy: -83.206 Base-Backbone interact. energy: -0.952 local terms energy: -74.420341 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -201.209768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.209768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.209768 (E_RNA) where: Base-Base interactions energy: -141.866 where: short stacking energy: -63.656 Base-Backbone interact. energy: -0.298 local terms energy: -59.332801 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -228.394654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.394654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.394654 (E_RNA) where: Base-Base interactions energy: -160.368 where: short stacking energy: -65.034 Base-Backbone interact. energy: -1.087 local terms energy: -67.261984 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -12.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -432.048867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.048867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.048867 (E_RNA) where: Base-Base interactions energy: -324.464 where: short stacking energy: -122.558 Base-Backbone interact. energy: -0.000 local terms energy: -107.584687 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -403.630849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.630849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.630849 (E_RNA) where: Base-Base interactions energy: -304.486 where: short stacking energy: -116.067 Base-Backbone interact. energy: -1.342 local terms energy: -97.802899 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -302.904459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.904459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.904459 (E_RNA) where: Base-Base interactions energy: -224.883 where: short stacking energy: -79.693 Base-Backbone interact. energy: -0.213 local terms energy: -77.807883 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -263.612855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.612855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.612855 (E_RNA) where: Base-Base interactions energy: -192.386 where: short stacking energy: -71.447 Base-Backbone interact. energy: 1.261 local terms energy: -74.081873 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -289.600864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.600864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.600864 (E_RNA) where: Base-Base interactions energy: -198.761 where: short stacking energy: -83.336 Base-Backbone interact. energy: -0.158 local terms energy: -90.681100 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -267.386743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.386743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.386743 (E_RNA) where: Base-Base interactions energy: -191.219 where: short stacking energy: -77.467 Base-Backbone interact. energy: -0.574 local terms energy: -79.951396 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -210.336764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.336764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.336764 (E_RNA) where: Base-Base interactions energy: -137.808 where: short stacking energy: -61.704 Base-Backbone interact. energy: -1.409 local terms energy: -71.119583 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -11.223 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: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -229.896952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.896952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.896952 (E_RNA) where: Base-Base interactions energy: -160.374 where: short stacking energy: -61.744 Base-Backbone interact. energy: -0.212 local terms energy: -69.310384 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -12.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -425.812786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.812786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.812786 (E_RNA) where: Base-Base interactions energy: -313.478 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.000 local terms energy: -112.335120 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -418.412512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.412512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.412512 (E_RNA) where: Base-Base interactions energy: -314.574 where: short stacking energy: -118.432 Base-Backbone interact. energy: -0.216 local terms energy: -103.622090 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -28.413 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: 2 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -300.757082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.757082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.757082 (E_RNA) where: Base-Base interactions energy: -220.130 where: short stacking energy: -87.016 Base-Backbone interact. energy: -0.422 local terms energy: -80.204657 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -267.547212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.547212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.547212 (E_RNA) where: Base-Base interactions energy: -189.739 where: short stacking energy: -66.828 Base-Backbone interact. energy: -0.562 local terms energy: -77.910360 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -12.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -271.661593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.661593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.661593 (E_RNA) where: Base-Base interactions energy: -188.980 where: short stacking energy: -85.510 Base-Backbone interact. energy: -0.193 local terms energy: -82.488862 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -16.785 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: 6 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -261.418577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.418577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.418577 (E_RNA) where: Base-Base interactions energy: -187.320 where: short stacking energy: -80.201 Base-Backbone interact. energy: -0.205 local terms energy: -77.124051 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -233.046851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.046851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.046851 (E_RNA) where: Base-Base interactions energy: -165.193 where: short stacking energy: -74.202 Base-Backbone interact. energy: -0.222 local terms energy: -67.632010 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -197.380337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.380337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.380337 (E_RNA) where: Base-Base interactions energy: -128.345 where: short stacking energy: -47.217 Base-Backbone interact. energy: -0.306 local terms energy: -68.728986 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -418.238212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.238212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.238212 (E_RNA) where: Base-Base interactions energy: -308.547 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.240 local terms energy: -109.451333 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -31.326 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: 3 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -414.825686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.825686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.825686 (E_RNA) where: Base-Base interactions energy: -311.722 where: short stacking energy: -117.471 Base-Backbone interact. energy: -0.000 local terms energy: -103.103356 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -30.374 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: 2 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -305.533073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.533073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.533073 (E_RNA) where: Base-Base interactions energy: -215.154 where: short stacking energy: -85.690 Base-Backbone interact. energy: -0.150 local terms energy: -90.229550 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -19.603 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: 489 Temperature: 1.092857 Total energy: -270.048417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.048417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.048417 (E_RNA) where: Base-Base interactions energy: -180.513 where: short stacking energy: -78.795 Base-Backbone interact. energy: -0.214 local terms energy: -89.321500 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -17.115 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: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -262.124222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.124222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.124222 (E_RNA) where: Base-Base interactions energy: -188.353 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.295 local terms energy: -73.475860 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -257.453543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.453543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.453543 (E_RNA) where: Base-Base interactions energy: -190.596 where: short stacking energy: -74.575 Base-Backbone interact. energy: 0.015 local terms energy: -67.812294 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -226.156811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.156811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.156811 (E_RNA) where: Base-Base interactions energy: -149.341 where: short stacking energy: -61.372 Base-Backbone interact. energy: -0.070 local terms energy: -77.976261 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -197.154932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.154932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.154932 (E_RNA) where: Base-Base interactions energy: -134.979 where: short stacking energy: -57.335 Base-Backbone interact. energy: 1.755 local terms energy: -63.930561 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -9.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -417.342199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.342199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.342199 (E_RNA) where: Base-Base interactions energy: -308.571 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.575 local terms energy: -108.196056 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -420.129186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.129186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.129186 (E_RNA) where: Base-Base interactions energy: -315.839 where: short stacking energy: -119.120 Base-Backbone interact. energy: -0.000 local terms energy: -104.290502 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -278.081909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.081909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.081909 (E_RNA) where: Base-Base interactions energy: -183.364 where: short stacking energy: -85.774 Base-Backbone interact. energy: -0.626 local terms energy: -94.092257 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -22.973 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: 2 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -303.104869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.104869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.104869 (E_RNA) where: Base-Base interactions energy: -215.632 where: short stacking energy: -82.285 Base-Backbone interact. energy: -0.192 local terms energy: -87.280863 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -275.938946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.938946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.938946 (E_RNA) where: Base-Base interactions energy: -193.407 where: short stacking energy: -78.214 Base-Backbone interact. energy: 0.923 local terms energy: -84.235643 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -253.265982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.265982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.265982 (E_RNA) where: Base-Base interactions energy: -182.884 where: short stacking energy: -68.989 Base-Backbone interact. energy: 1.843 local terms energy: -72.802835 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -216.397044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.397044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.397044 (E_RNA) where: Base-Base interactions energy: -142.604 where: short stacking energy: -55.722 Base-Backbone interact. energy: -0.488 local terms energy: -73.304663 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -8.397 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: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -205.278055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.278055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.278055 (E_RNA) where: Base-Base interactions energy: -134.448 where: short stacking energy: -53.632 Base-Backbone interact. energy: 3.111 local terms energy: -73.941736 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -11.038 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: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -417.265788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.265788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.265788 (E_RNA) where: Base-Base interactions energy: -314.745 where: short stacking energy: -117.763 Base-Backbone interact. energy: -0.001 local terms energy: -102.519698 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -421.785590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.785590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.785590 (E_RNA) where: Base-Base interactions energy: -315.809 where: short stacking energy: -119.219 Base-Backbone interact. energy: -0.043 local terms energy: -105.932790 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -301.921331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.921331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.921331 (E_RNA) where: Base-Base interactions energy: -213.684 where: short stacking energy: -95.551 Base-Backbone interact. energy: -0.437 local terms energy: -87.800135 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -16.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -266.054095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.054095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.054095 (E_RNA) where: Base-Base interactions energy: -183.326 where: short stacking energy: -72.892 Base-Backbone interact. energy: -0.040 local terms energy: -84.067710 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -292.204545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.204545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.204545 (E_RNA) where: Base-Base interactions energy: -218.891 where: short stacking energy: -81.581 Base-Backbone interact. energy: -0.298 local terms energy: -73.727005 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -265.033565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.033565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.033565 (E_RNA) where: Base-Base interactions energy: -186.195 where: short stacking energy: -72.873 Base-Backbone interact. energy: -0.719 local terms energy: -78.119170 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -224.708268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.708268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.708268 (E_RNA) where: Base-Base interactions energy: -141.844 where: short stacking energy: -60.785 Base-Backbone interact. energy: -0.378 local terms energy: -82.556766 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -216.561165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.561165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.561165 (E_RNA) where: Base-Base interactions energy: -152.636 where: short stacking energy: -61.968 Base-Backbone interact. energy: -0.158 local terms energy: -63.766242 where: bonds (distance) C4'-P energy: -8.247 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -414.436499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.436499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.436499 (E_RNA) where: Base-Base interactions energy: -310.695 where: short stacking energy: -116.737 Base-Backbone interact. energy: -0.042 local terms energy: -103.699498 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -27.764 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: 492 Temperature: 0.964286 Total energy: -420.552536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.552536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.552536 (E_RNA) where: Base-Base interactions energy: -310.183 where: short stacking energy: -121.335 Base-Backbone interact. energy: -0.000 local terms energy: -110.369073 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -17.691 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: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -304.791122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.791122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.791122 (E_RNA) where: Base-Base interactions energy: -221.798 where: short stacking energy: -92.058 Base-Backbone interact. energy: 1.209 local terms energy: -84.202180 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -17.666 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: 6 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -272.347861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.347861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.347861 (E_RNA) where: Base-Base interactions energy: -190.378 where: short stacking energy: -75.876 Base-Backbone interact. energy: -1.009 local terms energy: -81.325724 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -305.871673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.871673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.871673 (E_RNA) where: Base-Base interactions energy: -215.590 where: short stacking energy: -81.307 Base-Backbone interact. energy: -0.319 local terms energy: -89.962457 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -268.721439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.721439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.721439 (E_RNA) where: Base-Base interactions energy: -193.945 where: short stacking energy: -71.706 Base-Backbone interact. energy: 1.233 local terms energy: -76.009284 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -225.232324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.232324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.232324 (E_RNA) where: Base-Base interactions energy: -146.577 where: short stacking energy: -62.908 Base-Backbone interact. energy: 1.185 local terms energy: -79.840132 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -12.767 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: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -220.087167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.087167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.087167 (E_RNA) where: Base-Base interactions energy: -145.535 where: short stacking energy: -56.762 Base-Backbone interact. energy: 0.380 local terms energy: -74.931958 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -419.830854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.830854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.830854 (E_RNA) where: Base-Base interactions energy: -315.383 where: short stacking energy: -115.504 Base-Backbone interact. energy: -0.000 local terms energy: -104.447021 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -424.500464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.500464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.500464 (E_RNA) where: Base-Base interactions energy: -315.253 where: short stacking energy: -118.117 Base-Backbone interact. energy: -0.001 local terms energy: -109.246959 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -290.332156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.332156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.332156 (E_RNA) where: Base-Base interactions energy: -207.685 where: short stacking energy: -77.888 Base-Backbone interact. energy: -0.490 local terms energy: -82.157846 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -301.497081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.497081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.497081 (E_RNA) where: Base-Base interactions energy: -213.008 where: short stacking energy: -82.048 Base-Backbone interact. energy: -0.356 local terms energy: -88.183354 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -273.843090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.843090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.843090 (E_RNA) where: Base-Base interactions energy: -201.060 where: short stacking energy: -90.052 Base-Backbone interact. energy: -0.361 local terms energy: -72.695555 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -269.990323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.990323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.990323 (E_RNA) where: Base-Base interactions energy: -183.949 where: short stacking energy: -76.745 Base-Backbone interact. energy: 0.681 local terms energy: -86.723278 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -11.395 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: 5 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -221.111671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.111671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.111671 (E_RNA) where: Base-Base interactions energy: -148.178 where: short stacking energy: -58.664 Base-Backbone interact. energy: -1.475 local terms energy: -71.459284 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -9.995 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -217.521336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.521336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.521336 (E_RNA) where: Base-Base interactions energy: -141.024 where: short stacking energy: -57.851 Base-Backbone interact. energy: -0.106 local terms energy: -76.391007 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -423.851537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.851537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.851537 (E_RNA) where: Base-Base interactions energy: -314.066 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.000 local terms energy: -109.785424 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -15.005 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: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -414.824494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.824494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.824494 (E_RNA) where: Base-Base interactions energy: -311.597 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.000 local terms energy: -103.227075 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -296.315580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.315580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.315580 (E_RNA) where: Base-Base interactions energy: -219.572 where: short stacking energy: -74.373 Base-Backbone interact. energy: 0.338 local terms energy: -77.082049 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -282.019539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.019539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.019539 (E_RNA) where: Base-Base interactions energy: -199.977 where: short stacking energy: -78.813 Base-Backbone interact. energy: -0.226 local terms energy: -81.815976 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -275.103842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.103842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.103842 (E_RNA) where: Base-Base interactions energy: -197.879 where: short stacking energy: -68.279 Base-Backbone interact. energy: -1.006 local terms energy: -76.218795 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -10.656 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: 6 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -267.430317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.430317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.430317 (E_RNA) where: Base-Base interactions energy: -192.732 where: short stacking energy: -76.507 Base-Backbone interact. energy: -0.414 local terms energy: -74.284473 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -13.567 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: 1 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -228.556671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.556671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.556671 (E_RNA) where: Base-Base interactions energy: -159.741 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.028 local terms energy: -68.787621 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -9.259 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -14.431 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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -204.142197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.142197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.142197 (E_RNA) where: Base-Base interactions energy: -133.684 where: short stacking energy: -54.493 Base-Backbone interact. energy: -0.540 local terms energy: -69.917724 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -429.154921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.154921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.154921 (E_RNA) where: Base-Base interactions energy: -317.041 where: short stacking energy: -119.478 Base-Backbone interact. energy: -0.122 local terms energy: -111.991964 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -32.910 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: 3 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -420.081225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.081225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.081225 (E_RNA) where: Base-Base interactions energy: -313.167 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.279 local terms energy: -106.634816 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -297.978617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.978617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.978617 (E_RNA) where: Base-Base interactions energy: -218.631 where: short stacking energy: -78.851 Base-Backbone interact. energy: -0.787 local terms energy: -78.560478 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -7.270 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -268.396138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.396138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.396138 (E_RNA) where: Base-Base interactions energy: -201.086 where: short stacking energy: -77.999 Base-Backbone interact. energy: -0.931 local terms energy: -66.379048 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -11.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -272.592968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.592968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.592968 (E_RNA) where: Base-Base interactions energy: -189.863 where: short stacking energy: -79.257 Base-Backbone interact. energy: 1.008 local terms energy: -83.738023 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -264.464483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.464483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.464483 (E_RNA) where: Base-Base interactions energy: -197.751 where: short stacking energy: -81.535 Base-Backbone interact. energy: -0.212 local terms energy: -66.535920 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -230.127392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.127392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.127392 (E_RNA) where: Base-Base interactions energy: -151.827 where: short stacking energy: -66.610 Base-Backbone interact. energy: -0.025 local terms energy: -78.491340 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -14.740 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: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -194.342947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.342947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.342947 (E_RNA) where: Base-Base interactions energy: -131.336 where: short stacking energy: -52.880 Base-Backbone interact. energy: 1.503 local terms energy: -64.509552 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -3.030 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: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -415.070094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.070094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.070094 (E_RNA) where: Base-Base interactions energy: -314.288 where: short stacking energy: -121.489 Base-Backbone interact. energy: -0.002 local terms energy: -100.780786 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -14.934 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: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -419.024426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.024426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.024426 (E_RNA) where: Base-Base interactions energy: -314.802 where: short stacking energy: -115.047 Base-Backbone interact. energy: -0.000 local terms energy: -104.222026 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -31.834 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: 4 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -291.882171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.882171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.882171 (E_RNA) where: Base-Base interactions energy: -203.752 where: short stacking energy: -77.822 Base-Backbone interact. energy: -0.530 local terms energy: -87.600018 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -296.025051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.025051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.025051 (E_RNA) where: Base-Base interactions energy: -217.451 where: short stacking energy: -79.981 Base-Backbone interact. energy: -1.234 local terms energy: -77.340208 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -1.871 tors. eta vs tors. theta energy: -17.924 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: 8 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -268.129868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.129868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.129868 (E_RNA) where: Base-Base interactions energy: -196.394 where: short stacking energy: -78.404 Base-Backbone interact. energy: 0.571 local terms energy: -72.306571 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -258.297583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.297583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.297583 (E_RNA) where: Base-Base interactions energy: -193.282 where: short stacking energy: -77.017 Base-Backbone interact. energy: 0.080 local terms energy: -65.095637 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -9.703 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -11.393 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: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -243.802176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.802176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.802176 (E_RNA) where: Base-Base interactions energy: -176.942 where: short stacking energy: -74.404 Base-Backbone interact. energy: -0.144 local terms energy: -66.715910 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -195.865024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.865024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.865024 (E_RNA) where: Base-Base interactions energy: -131.004 where: short stacking energy: -55.366 Base-Backbone interact. energy: -0.753 local terms energy: -64.108260 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -10.312 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: 497 Temperature: 0.900000 Total energy: -419.491039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.491039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.491039 (E_RNA) where: Base-Base interactions energy: -313.126 where: short stacking energy: -117.221 Base-Backbone interact. energy: -0.157 local terms energy: -106.208589 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -29.748 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -416.220734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.220734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.220734 (E_RNA) where: Base-Base interactions energy: -308.240 where: short stacking energy: -120.317 Base-Backbone interact. energy: -0.002 local terms energy: -107.978327 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -15.524 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: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -288.846070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.846070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.846070 (E_RNA) where: Base-Base interactions energy: -199.318 where: short stacking energy: -79.501 Base-Backbone interact. energy: -0.699 local terms energy: -88.829047 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -15.920 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: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -301.809428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.809428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.809428 (E_RNA) where: Base-Base interactions energy: -211.828 where: short stacking energy: -83.010 Base-Backbone interact. energy: -1.410 local terms energy: -88.570973 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -18.320 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: 8 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -260.951664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.951664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.951664 (E_RNA) where: Base-Base interactions energy: -185.082 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.080 local terms energy: -75.789563 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -265.785751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.785751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.785751 (E_RNA) where: Base-Base interactions energy: -187.579 where: short stacking energy: -74.063 Base-Backbone interact. energy: -0.266 local terms energy: -77.940345 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -250.996867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.996867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.996867 (E_RNA) where: Base-Base interactions energy: -178.589 where: short stacking energy: -71.796 Base-Backbone interact. energy: -1.325 local terms energy: -75.191253 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -212.697230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.697230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.697230 (E_RNA) where: Base-Base interactions energy: -148.552 where: short stacking energy: -70.441 Base-Backbone interact. energy: -0.633 local terms energy: -63.511926 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -11.459 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: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -419.103433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.103433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.103433 (E_RNA) where: Base-Base interactions energy: -318.671 where: short stacking energy: -121.252 Base-Backbone interact. energy: -0.001 local terms energy: -100.431438 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -28.780 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: 7 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -408.292026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.292026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.292026 (E_RNA) where: Base-Base interactions energy: -313.075 where: short stacking energy: -118.012 Base-Backbone interact. energy: -0.239 local terms energy: -94.978452 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -29.253 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: 2 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -311.198145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.198145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.198145 (E_RNA) where: Base-Base interactions energy: -226.862 where: short stacking energy: -79.963 Base-Backbone interact. energy: -0.436 local terms energy: -83.900226 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -19.514 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: 4 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -280.482296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.482296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.482296 (E_RNA) where: Base-Base interactions energy: -195.227 where: short stacking energy: -77.763 Base-Backbone interact. energy: -1.388 local terms energy: -83.867270 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -14.946 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: 8 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -268.210151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.210151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.210151 (E_RNA) where: Base-Base interactions energy: -187.088 where: short stacking energy: -78.536 Base-Backbone interact. energy: -0.120 local terms energy: -81.001668 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -17.105 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: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -260.460763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.460763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.460763 (E_RNA) where: Base-Base interactions energy: -174.348 where: short stacking energy: -73.406 Base-Backbone interact. energy: -1.388 local terms energy: -84.812142 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -214.846544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.846544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.846544 (E_RNA) where: Base-Base interactions energy: -146.535 where: short stacking energy: -66.639 Base-Backbone interact. energy: -0.251 local terms energy: -68.060282 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -7.760 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: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -210.674696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.674696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.674696 (E_RNA) where: Base-Base interactions energy: -143.388 where: short stacking energy: -51.572 Base-Backbone interact. energy: -1.625 local terms energy: -66.104086 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -11.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -434.868729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.868729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.868729 (E_RNA) where: Base-Base interactions energy: -326.156 where: short stacking energy: -122.480 Base-Backbone interact. energy: -0.000 local terms energy: -108.712582 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -28.904 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: 7 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -415.300450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.300450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.300450 (E_RNA) where: Base-Base interactions energy: -316.611 where: short stacking energy: -117.504 Base-Backbone interact. energy: -0.002 local terms energy: -98.687499 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -310.827280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.827280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.827280 (E_RNA) where: Base-Base interactions energy: -224.507 where: short stacking energy: -83.932 Base-Backbone interact. energy: -0.309 local terms energy: -86.011510 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -21.204 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: 8 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -250.397493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.397493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.397493 (E_RNA) where: Base-Base interactions energy: -171.001 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.783 local terms energy: -78.613245 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -12.655 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: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -284.286295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.286295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.286295 (E_RNA) where: Base-Base interactions energy: -205.463 where: short stacking energy: -81.874 Base-Backbone interact. energy: 0.729 local terms energy: -79.552596 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -221.650792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.650792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.650792 (E_RNA) where: Base-Base interactions energy: -152.651 where: short stacking energy: -58.442 Base-Backbone interact. energy: -0.477 local terms energy: -68.522737 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -11.844 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: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -266.473752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.473752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.473752 (E_RNA) where: Base-Base interactions energy: -192.903 where: short stacking energy: -76.196 Base-Backbone interact. energy: 0.436 local terms energy: -75.678581 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -211.111360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.111360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.111360 (E_RNA) where: Base-Base interactions energy: -133.918 where: short stacking energy: -54.819 Base-Backbone interact. energy: 1.678 local terms energy: -78.872210 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -423.151931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.151931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.151931 (E_RNA) where: Base-Base interactions energy: -317.052 where: short stacking energy: -119.934 Base-Backbone interact. energy: -0.000 local terms energy: -106.099420 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -32.680 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: 500 Temperature: 0.964286 Total energy: -424.073222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.073222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.073222 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -122.414 Base-Backbone interact. energy: -0.000 local terms energy: -104.358351 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -302.277707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.277707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.277707 (E_RNA) where: Base-Base interactions energy: -209.186 where: short stacking energy: -76.406 Base-Backbone interact. energy: -0.205 local terms energy: -93.411090 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -259.520758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.520758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.520758 (E_RNA) where: Base-Base interactions energy: -183.450 where: short stacking energy: -77.282 Base-Backbone interact. energy: -0.677 local terms energy: -75.393113 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -14.187 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: 4 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -280.935783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.935783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.935783 (E_RNA) where: Base-Base interactions energy: -199.908 where: short stacking energy: -82.040 Base-Backbone interact. energy: -1.772 local terms energy: -79.255361 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -15.426 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: 500 Temperature: 1.221429 Total energy: -222.121641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.121641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.121641 (E_RNA) where: Base-Base interactions energy: -151.378 where: short stacking energy: -62.879 Base-Backbone interact. energy: -0.153 local terms energy: -70.590182 where: bonds (distance) C4'-P energy: -9.070 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -258.913227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.913227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.913227 (E_RNA) where: Base-Base interactions energy: -186.186 where: short stacking energy: -75.460 Base-Backbone interact. energy: -0.085 local terms energy: -72.642943 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -12.910 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: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -203.394708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.394708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.394708 (E_RNA) where: Base-Base interactions energy: -142.944 where: short stacking energy: -56.826 Base-Backbone interact. energy: -1.479 local terms energy: -58.971452 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -13.320 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: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -414.312613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.312613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.312613 (E_RNA) where: Base-Base interactions energy: -313.265 where: short stacking energy: -117.051 Base-Backbone interact. energy: -0.001 local terms energy: -101.047077 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -31.148 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: 3 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -411.744735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.744735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.744735 (E_RNA) where: Base-Base interactions energy: -315.929 where: short stacking energy: -119.807 Base-Backbone interact. energy: -0.280 local terms energy: -95.536192 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -316.013894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.013894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.013894 (E_RNA) where: Base-Base interactions energy: -228.984 where: short stacking energy: -84.812 Base-Backbone interact. energy: 1.175 local terms energy: -88.384556 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -276.191694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.191694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.191694 (E_RNA) where: Base-Base interactions energy: -202.480 where: short stacking energy: -90.339 Base-Backbone interact. energy: 0.440 local terms energy: -74.152095 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -2.245 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -257.725702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.725702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.725702 (E_RNA) where: Base-Base interactions energy: -191.165 where: short stacking energy: -79.642 Base-Backbone interact. energy: -0.466 local terms energy: -66.095198 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -9.584 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: 6 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -255.986752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.986752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.986752 (E_RNA) where: Base-Base interactions energy: -181.958 where: short stacking energy: -72.698 Base-Backbone interact. energy: -0.344 local terms energy: -74.891718 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -216.879874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.879874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.879874 (E_RNA) where: Base-Base interactions energy: -149.944 where: short stacking energy: -64.195 Base-Backbone interact. energy: -0.327 local terms energy: -66.608486 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -11.321 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: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -207.738735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.738735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.738735 (E_RNA) where: Base-Base interactions energy: -138.849 where: short stacking energy: -58.104 Base-Backbone interact. energy: -0.278 local terms energy: -68.611591 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -8.405 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 2284005 moves confirmed later: 2671066 all moves confirmed: 4955071 percent of confirmed moves: 6.193839 current total energy: -384.485904 recalc. total energy: -384.485904 replica 7 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1322401 moves confirmed later: 1445953 all moves confirmed: 2768354 percent of confirmed moves: 3.460443 current total energy: -394.656862 recalc. total energy: -394.656862 replica 4 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1837810 moves confirmed later: 2106215 all moves confirmed: 3944025 percent of confirmed moves: 4.930031 current total energy: -273.882493 recalc. total energy: -273.882493 replica 2 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1844271 moves confirmed later: 2123575 all moves confirmed: 3967846 percent of confirmed moves: 4.959808 current total energy: -289.134874 recalc. total energy: -289.134874 replica 6 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1906777 moves confirmed later: 2191921 all moves confirmed: 4098698 percent of confirmed moves: 5.123373 current total energy: -215.707721 recalc. total energy: -215.707721 replica 8 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1799731 moves confirmed later: 2062879 all moves confirmed: 3862610 percent of confirmed moves: 4.828263 current total energy: -223.298076 recalc. total energy: -223.298076 replica 1 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 2574615 moves confirmed later: 3077951 all moves confirmed: 5652566 percent of confirmed moves: 7.065708 current total energy: -173.866881 recalc. total energy: -173.866881 replica 5 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 2215024 moves confirmed later: 2598222 all moves confirmed: 4813246 percent of confirmed moves: 6.016558 current total energy: -198.172771 recalc. total energy: -198.172771 out arg RESULTS//1/Two-chained_RNA-3d5b00ab_01 Time of doing 800000 iterations: 280.770 seconds